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                            TopologyHolder*               topologyHolder,
  63                            int                           nstglobalcomm,
  64                            FILE*                         fplog,
  65                            t_commrec*                    cr,
  66                            const MDLogger&               mdlog,
  67                            Constraints*                  constr,
  68                            const t_inputrec*             inputrec,
  69                            MDAtoms*                      mdAtoms,
  70                            t_nrnb*                       nrnb,
  71                            gmx_wallcycle*                wcycle,
  72                            t_forcerec*                   fr,
  73                            VirtualSitesHandler*          vsite,
  74                            ImdSession*                   imdSession,
  75                            pull_t*                       pull_work,
  76                            std::vector<DomDecCallback>&& domdecCallbacks) :
  77     nextNSStep_(-1),
  78     isVerbose_(isVerbose),
  79     verbosePrintInterval_(verbosePrintInterval),
  80     nstglobalcomm_(nstglobalcomm),
  81     domdecCallbacks_(std::move(domdecCallbacks)),
  82     statePropagatorData_(statePropagatorData),
  83     topologyHolder_(topologyHolder),
  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(haveDDAtomOrdering(*cr),
  98                "Domain decomposition Helper constructed in non-DD simulation");
  99 }
 100
 101 void DomDecHelper::setup()
 102 {
 103     // constant choices for this call to dd_partition_system
 104     const bool     verbose       = false;
 105     const bool     isMasterState = true;
 106     const int      nstglobalcomm = 1;
 107     gmx_wallcycle* wcycle        = nullptr;
 108
 109     // Distribute the charge groups over the nodes from the master node
 110     partitionSystem(verbose,
 111                     isMasterState,
 112                     nstglobalcomm,
 113                     wcycle,
 114                     statePropagatorData_->localState(),
 115                     statePropagatorData_->globalState());
 116 }
 117
 118 void DomDecHelper::run(Step step, Time gmx_unused time)
 119 {
 120     if (step != nextNSStep_ || (step == inputrec_->init_step && inputrec_->bContinuation))
 121     {
 122         return;
 123     }
 124     t_state* localState  = statePropagatorData_->localState();
 125     t_state* globalState = statePropagatorData_->globalState();
 126
 127     // constant choices for this call to dd_partition_system
 128     const bool verbose = isVerbose_ && (step % verbosePrintInterval_ == 0 || step == inputrec_->init_step);
 129     bool isMasterState = false;
 130
 131     // Correct the new box if it is too skewed
 132     if (inputrecDynamicBox(inputrec_))
 133     {
 134         // TODO: Correcting the box is done here (if using DD) or in ForceElement (non-DD simulations).
 135         //       Think about unifying this responsibility, could this be done in one place?
 136         if (correct_box(fplog_, step, localState->box))
 137         {
 138             isMasterState = true;
 139         }
 140     }
 141     if (isMasterState)
 142     {
 143         dd_collect_state(cr_->dd, localState, globalState);
 144     }
 145
 146     // Distribute the charge groups over the nodes from the master node
 147     partitionSystem(verbose, isMasterState, nstglobalcomm_, wcycle_, localState, globalState);
 148 }
 149
 150 void DomDecHelper::partitionSystem(bool           verbose,
 151                                    bool           isMasterState,
 152                                    int            nstglobalcomm,
 153                                    gmx_wallcycle* wcycle,
 154                                    t_state*       localState,
 155                                    t_state*       globalState)
 156 {
 157     ForceBuffers* forcePointer = statePropagatorData_->forcePointer();
 158
 159     // Work-around to keep dd_partition_system from failing -
 160     // we're not actually using the information related to Nose-Hoover chains
 161     localState->nhchainlength = inputrec_->opts.nhchainlength;
 162     // Distribute the charge groups over the nodes from the master node
 163     dd_partition_system(fplog_,
 164                         mdlog_,
 165                         inputrec_->init_step,
 166                         cr_,
 167                         isMasterState,
 168                         nstglobalcomm,
 169                         globalState,
 170                         topologyHolder_->globalTopology(),
 171                         *inputrec_,
 172                         imdSession_,
 173                         pull_work_,
 174                         localState,
 175                         forcePointer,
 176                         mdAtoms_,
 177                         topologyHolder_->localTopology_,
 178                         fr_,
 179                         vsite_,
 180                         constr_,
 181                         nrnb_,
 182                         wcycle,
 183                         verbose);
 184     statePropagatorData_->setLocalState(localState);
 185     for (const auto& callback : domdecCallbacks_)
 186     {
 187         callback();
 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 void DomDecHelperBuilder::registerClient(IDomDecHelperClient* client)
 197 {
 198     if (!client)
 199     {
 200         return;
 201     }
 202     if (state_ == ModularSimulatorBuilderState::NotAcceptingClientRegistrations)
 203     {
 204         GMX_THROW(SimulationAlgorithmSetupError(
 205                 "Tried to register to DomDecHelper after it was built."));
 206     }
 207     clients_.emplace_back(client);
 208 }
 209
 210 } // namespace gmx