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/partition.h"
  47 #include "gromacs/mdtypes/commrec.h"
  48 #include "gromacs/mdtypes/inputrec.h"
  49 #include "gromacs/mdtypes/state.h"
  50
  51 #include "statepropagatordata.h"
  52 #include "topologyholder.h"
  53
  54 namespace gmx
  55 {
  56 DomDecHelper::DomDecHelper(
  57         bool                               isVerbose,
  58         int                                verbosePrintInterval,
  59         StatePropagatorData               *statePropagatorData,
  60         TopologyHolder                    *topologyHolder,
  61         CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback,
  62         int                                nstglobalcomm,
  63         FILE                              *fplog,
  64         t_commrec                         *cr,
  65         const MDLogger                    &mdlog,
  66         Constraints                       *constr,
  67         t_inputrec                        *inputrec,
  68         MDAtoms                           *mdAtoms,
  69         t_nrnb                            *nrnb,
  70         gmx_wallcycle                     *wcycle,
  71         t_forcerec                        *fr,
  72         gmx_vsite_t                       *vsite,
  73         ImdSession                        *imdSession,
  74         pull_t                            *pull_work) :
  75     nextNSStep_(-1),
  76     isVerbose_(isVerbose),
  77     verbosePrintInterval_(verbosePrintInterval),
  78     nstglobalcomm_(nstglobalcomm),
  79     statePropagatorData_(statePropagatorData),
  80     topologyHolder_(topologyHolder),
  81     checkBondedInteractionsCallback_(std::move(checkBondedInteractionsCallback)),
  82     fplog_(fplog),
  83     cr_(cr),
  84     mdlog_(mdlog),
  85     constr_(constr),
  86     inputrec_(inputrec),
  87     mdAtoms_(mdAtoms),
  88     nrnb_(nrnb),
  89     wcycle_(wcycle),
  90     fr_(fr),
  91     vsite_(vsite),
  92     imdSession_(imdSession),
  93     pull_work_(pull_work)
  94 {
  95     GMX_ASSERT(DOMAINDECOMP(cr), "Domain decomposition Helper constructed in non-DD simulation");
  96 }
  97
  98 void DomDecHelper::setup()
  99 {
 100     std::unique_ptr<t_state> localState   = statePropagatorData_->localState();
 101     t_state                 *globalState  = statePropagatorData_->globalState();
 102     PaddedVector<RVec>      *forcePointer = statePropagatorData_->forcePointer();
 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     dd_partition_system(
 112             fplog_, mdlog_, inputrec_->init_step, cr_, isMasterState,
 113             nstglobalcomm, globalState, topologyHolder_->globalTopology(),
 114             inputrec_, imdSession_, pull_work_, localState.get(), forcePointer,
 115             mdAtoms_, topologyHolder_->localTopology_.get(), fr_,
 116             vsite_, constr_, nrnb_, wcycle, verbose);
 117     topologyHolder_->updateLocalTopology();
 118     (*checkBondedInteractionsCallback_)();
 119     statePropagatorData_->setLocalState(std::move(localState));
 120 }
 121
 122 void DomDecHelper::run(Step step, Time gmx_unused time)
 123 {
 124     if (step != nextNSStep_ || (step == inputrec_->init_step && inputrec_->bContinuation))
 125     {
 126         return;
 127     }
 128     std::unique_ptr<t_state> localState   = statePropagatorData_->localState();
 129     t_state                 *globalState  = statePropagatorData_->globalState();
 130     PaddedVector<RVec>      *forcePointer = statePropagatorData_->forcePointer();
 131
 132     // constant choices for this call to dd_partition_system
 133     const bool verbose       =
 134         isVerbose_ &&
 135         (step % verbosePrintInterval_ == 0 || step == inputrec_->init_step);
 136     const bool isMasterState = false;
 137
 138     // Distribute the charge groups over the nodes from the master node
 139     dd_partition_system(
 140             fplog_, mdlog_, inputrec_->init_step, cr_, isMasterState,
 141             nstglobalcomm_, globalState, topologyHolder_->globalTopology(),
 142             inputrec_, imdSession_, pull_work_,
 143             localState.get(), forcePointer, mdAtoms_,
 144             topologyHolder_->localTopology_.get(), fr_,
 145             vsite_, constr_, nrnb_, wcycle_, verbose);
 146     topologyHolder_->updateLocalTopology();
 147     (*checkBondedInteractionsCallback_)();
 148     statePropagatorData_->setLocalState(std::move(localState));
 149 }
 150
 151 SignallerCallbackPtr DomDecHelper::registerNSCallback()
 152 {
 153     return std::make_unique<SignallerCallback>(
 154             [this](Step step, Time gmx_unused time)
 155             {this->nextNSStep_ = step; });
 156 }
 157
 158 } // namespace gmx