src/gromacs/modularsimulator/domdechelper.cpp

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  35 /*! \libinternal
  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 "statepropagatordata.h"
  54 #include "topologyholder.h"
  55
  56 namespace gmx
  57 {
  58 DomDecHelper::DomDecHelper(
  59         bool                               isVerbose,
  60         int                                verbosePrintInterval,
  61         StatePropagatorData               *statePropagatorData,
  62         TopologyHolder                    *topologyHolder,
  63         CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback,
  64         int                                nstglobalcomm,
  65         FILE                              *fplog,
  66         t_commrec                         *cr,
  67         const MDLogger                    &mdlog,
  68         Constraints                       *constr,
  69         t_inputrec                        *inputrec,
  70         MDAtoms                           *mdAtoms,
  71         t_nrnb                            *nrnb,
  72         gmx_wallcycle                     *wcycle,
  73         t_forcerec                        *fr,
  74         gmx_vsite_t                       *vsite,
  75         ImdSession                        *imdSession,
  76         pull_t                            *pull_work) :
  77     nextNSStep_(-1),
  78     isVerbose_(isVerbose),
  79     verbosePrintInterval_(verbosePrintInterval),
  80     nstglobalcomm_(nstglobalcomm),
  81     statePropagatorData_(statePropagatorData),
  82     topologyHolder_(topologyHolder),
  83     checkBondedInteractionsCallback_(std::move(checkBondedInteractionsCallback)),
  84     fplog_(fplog),
  85     cr_(cr),
  86     mdlog_(mdlog),
  87     constr_(constr),
  88     inputrec_(inputrec),
  89     mdAtoms_(mdAtoms),
  90     nrnb_(nrnb),
  91     wcycle_(wcycle),
  92     fr_(fr),
  93     vsite_(vsite),
  94     imdSession_(imdSession),
  95     pull_work_(pull_work)
  96 {
  97     GMX_ASSERT(DOMAINDECOMP(cr), "Domain decomposition Helper constructed in non-DD simulation");
  98 }
  99
 100 void DomDecHelper::setup()
 101 {
 102     std::unique_ptr<t_state> localState   = statePropagatorData_->localState();
 103     t_state                 *globalState  = statePropagatorData_->globalState();
 104     PaddedHostVector<RVec>  *forcePointer = statePropagatorData_->forcePointer();
 105
 106     // constant choices for this call to dd_partition_system
 107     const bool     verbose       = false;
 108     const bool     isMasterState = true;
 109     const int      nstglobalcomm = 1;
 110     gmx_wallcycle *wcycle        = nullptr;
 111
 112     // Distribute the charge groups over the nodes from the master node
 113     dd_partition_system(
 114             fplog_, mdlog_, inputrec_->init_step, cr_, isMasterState,
 115             nstglobalcomm, globalState, topologyHolder_->globalTopology(),
 116             inputrec_, imdSession_, pull_work_, localState.get(), forcePointer,
 117             mdAtoms_, topologyHolder_->localTopology_.get(), fr_,
 118             vsite_, constr_, nrnb_, wcycle, verbose);
 119     topologyHolder_->updateLocalTopology();
 120     (*checkBondedInteractionsCallback_)();
 121     statePropagatorData_->setLocalState(std::move(localState));
 122 }
 123
 124 void DomDecHelper::run(Step step, Time gmx_unused time)
 125 {
 126     if (step != nextNSStep_ || (step == inputrec_->init_step && inputrec_->bContinuation))
 127     {
 128         return;
 129     }
 130     std::unique_ptr<t_state> localState   = statePropagatorData_->localState();
 131     t_state                 *globalState  = statePropagatorData_->globalState();
 132     PaddedHostVector<RVec>  *forcePointer = statePropagatorData_->forcePointer();
 133
 134     // constant choices for this call to dd_partition_system
 135     const bool verbose       =
 136         isVerbose_ &&
 137         (step % verbosePrintInterval_ == 0 || step == inputrec_->init_step);
 138     bool     isMasterState = false;
 139
 140     // Correct the new box if it is too skewed
 141     if (inputrecDynamicBox(inputrec_))
 142     {
 143         t_graph *graph         = nullptr;
 144         if (correct_box(fplog_, step, localState->box, graph))
 145         {
 146             isMasterState = true;
 147         }
 148     }
 149     if (isMasterState)
 150     {
 151         dd_collect_state(cr_->dd, localState.get(), globalState);
 152     }
 153
 154     // Distribute the charge groups over the nodes from the master node
 155     dd_partition_system(
 156             fplog_, mdlog_, step, cr_, isMasterState,
 157             nstglobalcomm_, globalState, topologyHolder_->globalTopology(),
 158             inputrec_, imdSession_, pull_work_,
 159             localState.get(), forcePointer, mdAtoms_,
 160             topologyHolder_->localTopology_.get(), fr_,
 161             vsite_, constr_, nrnb_, wcycle_, verbose);
 162     topologyHolder_->updateLocalTopology();
 163     (*checkBondedInteractionsCallback_)();
 164     statePropagatorData_->setLocalState(std::move(localState));
 165 }
 166
 167 SignallerCallbackPtr DomDecHelper::registerNSCallback()
 168 {
 169     return std::make_unique<SignallerCallback>(
 170             [this](Step step, Time gmx_unused time)
 171             {this->nextNSStep_ = step; });
 172 }
 173
 174 } // namespace gmx