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48 #include "gromacs/awh/awh.h"
49 #include "gromacs/domdec/dlbtiming.h"
50 #include "gromacs/domdec/domdec.h"
51 #include "gromacs/domdec/domdec_struct.h"
52 #include "gromacs/domdec/gpuhaloexchange.h"
53 #include "gromacs/domdec/partition.h"
54 #include "gromacs/essentialdynamics/edsam.h"
55 #include "gromacs/ewald/pme.h"
56 #include "gromacs/ewald/pme_pp.h"
57 #include "gromacs/ewald/pme_pp_comm_gpu.h"
58 #include "gromacs/gmxlib/network.h"
59 #include "gromacs/gmxlib/nonbonded/nb_free_energy.h"
60 #include "gromacs/gmxlib/nonbonded/nb_kernel.h"
61 #include "gromacs/gmxlib/nonbonded/nonbonded.h"
62 #include "gromacs/gpu_utils/gpu_utils.h"
63 #include "gromacs/imd/imd.h"
64 #include "gromacs/listed_forces/disre.h"
65 #include "gromacs/listed_forces/gpubonded.h"
66 #include "gromacs/listed_forces/listed_forces.h"
67 #include "gromacs/listed_forces/manage_threading.h"
68 #include "gromacs/listed_forces/orires.h"
69 #include "gromacs/math/arrayrefwithpadding.h"
70 #include "gromacs/math/functions.h"
71 #include "gromacs/math/units.h"
72 #include "gromacs/math/vec.h"
73 #include "gromacs/math/vecdump.h"
74 #include "gromacs/mdlib/calcmu.h"
75 #include "gromacs/mdlib/calcvir.h"
76 #include "gromacs/mdlib/constr.h"
77 #include "gromacs/mdlib/enerdata_utils.h"
78 #include "gromacs/mdlib/force.h"
79 #include "gromacs/mdlib/force_flags.h"
80 #include "gromacs/mdlib/forcerec.h"
81 #include "gromacs/mdlib/gmx_omp_nthreads.h"
82 #include "gromacs/mdlib/qmmm.h"
83 #include "gromacs/mdlib/update.h"
84 #include "gromacs/mdlib/vsite.h"
85 #include "gromacs/mdtypes/commrec.h"
86 #include "gromacs/mdtypes/enerdata.h"
87 #include "gromacs/mdtypes/forceoutput.h"
88 #include "gromacs/mdtypes/forcerec.h"
89 #include "gromacs/mdtypes/iforceprovider.h"
90 #include "gromacs/mdtypes/inputrec.h"
91 #include "gromacs/mdtypes/md_enums.h"
92 #include "gromacs/mdtypes/mdatom.h"
93 #include "gromacs/mdtypes/simulation_workload.h"
94 #include "gromacs/mdtypes/state.h"
95 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
96 #include "gromacs/nbnxm/gpu_data_mgmt.h"
97 #include "gromacs/nbnxm/nbnxm.h"
98 #include "gromacs/nbnxm/nbnxm_gpu.h"
99 #include "gromacs/pbcutil/ishift.h"
100 #include "gromacs/pbcutil/mshift.h"
101 #include "gromacs/pbcutil/pbc.h"
102 #include "gromacs/pulling/pull.h"
103 #include "gromacs/pulling/pull_rotation.h"
104 #include "gromacs/timing/cyclecounter.h"
105 #include "gromacs/timing/gpu_timing.h"
106 #include "gromacs/timing/wallcycle.h"
107 #include "gromacs/timing/wallcyclereporting.h"
108 #include "gromacs/timing/walltime_accounting.h"
109 #include "gromacs/topology/topology.h"
110 #include "gromacs/utility/arrayref.h"
111 #include "gromacs/utility/basedefinitions.h"
112 #include "gromacs/utility/cstringutil.h"
113 #include "gromacs/utility/exceptions.h"
114 #include "gromacs/utility/fatalerror.h"
115 #include "gromacs/utility/fixedcapacityvector.h"
116 #include "gromacs/utility/gmxassert.h"
117 #include "gromacs/utility/gmxmpi.h"
118 #include "gromacs/utility/logger.h"
119 #include "gromacs/utility/smalloc.h"
120 #include "gromacs/utility/strconvert.h"
121 #include "gromacs/utility/sysinfo.h"
123 using gmx::AtomLocality;
124 using gmx::DomainLifetimeWorkload;
125 using gmx::ForceOutputs;
126 using gmx::InteractionLocality;
127 using gmx::SimulationWorkload;
128 using gmx::StepWorkload;
130 // TODO: this environment variable allows us to verify before release
131 // that on less common architectures the total cost of polling is not larger than
132 // a blocking wait (so polling does not introduce overhead when the static
133 // PME-first ordering would suffice).
134 static const bool c_disableAlternatingWait = (getenv("GMX_DISABLE_ALTERNATING_GPU_WAIT") != nullptr);
136 static void sum_forces(rvec f[], gmx::ArrayRef<const gmx::RVec> forceToAdd)
138 const int end = forceToAdd.size();
140 int gmx_unused nt = gmx_omp_nthreads_get(emntDefault);
141 #pragma omp parallel for num_threads(nt) schedule(static)
142 for (int i = 0; i < end; i++)
144 rvec_inc(f[i], forceToAdd[i]);
148 static void calc_virial(int start,
151 const gmx::ForceWithShiftForces& forceWithShiftForces,
153 const t_graph* graph,
156 const t_forcerec* fr,
159 /* The short-range virial from surrounding boxes */
160 const rvec* fshift = as_rvec_array(forceWithShiftForces.shiftForces().data());
161 calc_vir(SHIFTS, fr->shift_vec, fshift, vir_part, pbcType == PbcType::Screw, box);
162 inc_nrnb(nrnb, eNR_VIRIAL, SHIFTS);
164 /* Calculate partial virial, for local atoms only, based on short range.
165 * Total virial is computed in global_stat, called from do_md
167 const rvec* f = as_rvec_array(forceWithShiftForces.force().data());
168 f_calc_vir(start, start + homenr, x, f, vir_part, graph, box);
169 inc_nrnb(nrnb, eNR_VIRIAL, homenr);
173 pr_rvecs(debug, 0, "vir_part", vir_part, DIM);
177 static void pull_potential_wrapper(const t_commrec* cr,
178 const t_inputrec* ir,
180 gmx::ArrayRef<const gmx::RVec> x,
181 gmx::ForceWithVirial* force,
182 const t_mdatoms* mdatoms,
183 gmx_enerdata_t* enerd,
187 gmx_wallcycle_t wcycle)
192 /* Calculate the center of mass forces, this requires communication,
193 * which is why pull_potential is called close to other communication.
195 wallcycle_start(wcycle, ewcPULLPOT);
196 set_pbc(&pbc, ir->pbcType, box);
198 enerd->term[F_COM_PULL] += pull_potential(pull_work, mdatoms, &pbc, cr, t, lambda[efptRESTRAINT],
199 as_rvec_array(x.data()), force, &dvdl);
200 enerd->dvdl_lin[efptRESTRAINT] += dvdl;
201 for (auto& dhdl : enerd->dhdlLambda)
205 wallcycle_stop(wcycle, ewcPULLPOT);
208 static void pme_receive_force_ener(t_forcerec* fr,
210 gmx::ForceWithVirial* forceWithVirial,
211 gmx_enerdata_t* enerd,
212 bool useGpuPmePpComms,
213 bool receivePmeForceToGpu,
214 gmx_wallcycle_t wcycle)
216 real e_q, e_lj, dvdl_q, dvdl_lj;
217 float cycles_ppdpme, cycles_seppme;
219 cycles_ppdpme = wallcycle_stop(wcycle, ewcPPDURINGPME);
220 dd_cycles_add(cr->dd, cycles_ppdpme, ddCyclPPduringPME);
222 /* In case of node-splitting, the PP nodes receive the long-range
223 * forces, virial and energy from the PME nodes here.
225 wallcycle_start(wcycle, ewcPP_PMEWAITRECVF);
228 gmx_pme_receive_f(fr->pmePpCommGpu.get(), cr, forceWithVirial, &e_q, &e_lj, &dvdl_q, &dvdl_lj,
229 useGpuPmePpComms, receivePmeForceToGpu, &cycles_seppme);
230 enerd->term[F_COUL_RECIP] += e_q;
231 enerd->term[F_LJ_RECIP] += e_lj;
232 enerd->dvdl_lin[efptCOUL] += dvdl_q;
233 enerd->dvdl_lin[efptVDW] += dvdl_lj;
235 for (auto& dhdl : enerd->dhdlLambda)
237 dhdl += dvdl_q + dvdl_lj;
242 dd_cycles_add(cr->dd, cycles_seppme, ddCyclPME);
244 wallcycle_stop(wcycle, ewcPP_PMEWAITRECVF);
247 static void print_large_forces(FILE* fp,
255 real force2Tolerance = gmx::square(forceTolerance);
256 gmx::index numNonFinite = 0;
257 for (int i = 0; i < md->homenr; i++)
259 real force2 = norm2(f[i]);
260 bool nonFinite = !std::isfinite(force2);
261 if (force2 >= force2Tolerance || nonFinite)
263 fprintf(fp, "step %" PRId64 " atom %6d x %8.3f %8.3f %8.3f force %12.5e\n", step,
264 ddglatnr(cr->dd, i), x[i][XX], x[i][YY], x[i][ZZ], std::sqrt(force2));
271 if (numNonFinite > 0)
273 /* Note that with MPI this fatal call on one rank might interrupt
274 * the printing on other ranks. But we can only avoid that with
275 * an expensive MPI barrier that we would need at each step.
277 gmx_fatal(FARGS, "At step %" PRId64 " detected non-finite forces on %td atoms", step, numNonFinite);
281 static void post_process_forces(const t_commrec* cr,
284 gmx_wallcycle_t wcycle,
285 const gmx_localtop_t* top,
288 ForceOutputs* forceOutputs,
290 const t_mdatoms* mdatoms,
291 const t_graph* graph,
292 const t_forcerec* fr,
293 const gmx_vsite_t* vsite,
294 const StepWorkload& stepWork)
296 rvec* f = as_rvec_array(forceOutputs->forceWithShiftForces().force().data());
298 if (fr->haveDirectVirialContributions)
300 auto& forceWithVirial = forceOutputs->forceWithVirial();
301 rvec* fDirectVir = as_rvec_array(forceWithVirial.force_.data());
305 /* Spread the mesh force on virtual sites to the other particles...
306 * This is parallellized. MPI communication is performed
307 * if the constructing atoms aren't local.
309 matrix virial = { { 0 } };
310 spread_vsite_f(vsite, x, fDirectVir, nullptr, stepWork.computeVirial, virial, nrnb,
311 top->idef, fr->pbcType, fr->bMolPBC, graph, box, cr, wcycle);
312 forceWithVirial.addVirialContribution(virial);
315 if (stepWork.computeVirial)
317 /* Now add the forces, this is local */
318 sum_forces(f, forceWithVirial.force_);
320 /* Add the direct virial contributions */
322 forceWithVirial.computeVirial_,
323 "forceWithVirial should request virial computation when we request the virial");
324 m_add(vir_force, forceWithVirial.getVirial(), vir_force);
328 pr_rvecs(debug, 0, "vir_force", vir_force, DIM);
333 if (fr->print_force >= 0)
335 print_large_forces(stderr, mdatoms, cr, step, fr->print_force, x, f);
339 static void do_nb_verlet(t_forcerec* fr,
340 const interaction_const_t* ic,
341 gmx_enerdata_t* enerd,
342 const StepWorkload& stepWork,
343 const InteractionLocality ilocality,
347 gmx_wallcycle_t wcycle)
349 if (!stepWork.computeNonbondedForces)
351 /* skip non-bonded calculation */
355 nonbonded_verlet_t* nbv = fr->nbv.get();
357 /* GPU kernel launch overhead is already timed separately */
358 if (fr->cutoff_scheme != ecutsVERLET)
360 gmx_incons("Invalid cut-off scheme passed!");
365 /* When dynamic pair-list pruning is requested, we need to prune
366 * at nstlistPrune steps.
368 if (nbv->isDynamicPruningStepCpu(step))
370 /* Prune the pair-list beyond fr->ic->rlistPrune using
371 * the current coordinates of the atoms.
373 wallcycle_sub_start(wcycle, ewcsNONBONDED_PRUNING);
374 nbv->dispatchPruneKernelCpu(ilocality, fr->shift_vec);
375 wallcycle_sub_stop(wcycle, ewcsNONBONDED_PRUNING);
379 nbv->dispatchNonbondedKernel(ilocality, *ic, stepWork, clearF, *fr, enerd, nrnb);
382 static inline void clear_rvecs_omp(int n, rvec v[])
384 int nth = gmx_omp_nthreads_get_simple_rvec_task(emntDefault, n);
386 /* Note that we would like to avoid this conditional by putting it
387 * into the omp pragma instead, but then we still take the full
388 * omp parallel for overhead (at least with gcc5).
392 for (int i = 0; i < n; i++)
399 #pragma omp parallel for num_threads(nth) schedule(static)
400 for (int i = 0; i < n; i++)
407 /*! \brief Return an estimate of the average kinetic energy or 0 when unreliable
409 * \param groupOptions Group options, containing T-coupling options
411 static real averageKineticEnergyEstimate(const t_grpopts& groupOptions)
413 real nrdfCoupled = 0;
414 real nrdfUncoupled = 0;
415 real kineticEnergy = 0;
416 for (int g = 0; g < groupOptions.ngtc; g++)
418 if (groupOptions.tau_t[g] >= 0)
420 nrdfCoupled += groupOptions.nrdf[g];
421 kineticEnergy += groupOptions.nrdf[g] * 0.5 * groupOptions.ref_t[g] * BOLTZ;
425 nrdfUncoupled += groupOptions.nrdf[g];
429 /* This conditional with > also catches nrdf=0 */
430 if (nrdfCoupled > nrdfUncoupled)
432 return kineticEnergy * (nrdfCoupled + nrdfUncoupled) / nrdfCoupled;
440 /*! \brief This routine checks that the potential energy is finite.
442 * Always checks that the potential energy is finite. If step equals
443 * inputrec.init_step also checks that the magnitude of the potential energy
444 * is reasonable. Terminates with a fatal error when a check fails.
445 * Note that passing this check does not guarantee finite forces,
446 * since those use slightly different arithmetics. But in most cases
447 * there is just a narrow coordinate range where forces are not finite
448 * and energies are finite.
450 * \param[in] step The step number, used for checking and printing
451 * \param[in] enerd The energy data; the non-bonded group energies need to be added to
452 * enerd.term[F_EPOT] before calling this routine \param[in] inputrec The input record
454 static void checkPotentialEnergyValidity(int64_t step, const gmx_enerdata_t& enerd, const t_inputrec& inputrec)
456 /* Threshold valid for comparing absolute potential energy against
457 * the kinetic energy. Normally one should not consider absolute
458 * potential energy values, but with a factor of one million
459 * we should never get false positives.
461 constexpr real c_thresholdFactor = 1e6;
463 bool energyIsNotFinite = !std::isfinite(enerd.term[F_EPOT]);
464 real averageKineticEnergy = 0;
465 /* We only check for large potential energy at the initial step,
466 * because that is by far the most likely step for this too occur
467 * and because computing the average kinetic energy is not free.
468 * Note: nstcalcenergy >> 1 often does not allow to catch large energies
469 * before they become NaN.
471 if (step == inputrec.init_step && EI_DYNAMICS(inputrec.eI))
473 averageKineticEnergy = averageKineticEnergyEstimate(inputrec.opts);
476 if (energyIsNotFinite
477 || (averageKineticEnergy > 0 && enerd.term[F_EPOT] > c_thresholdFactor * averageKineticEnergy))
482 ": The total potential energy is %g, which is %s. The LJ and electrostatic "
483 "contributions to the energy are %g and %g, respectively. A %s potential energy "
484 "can be caused by overlapping interactions in bonded interactions or very large%s "
485 "coordinate values. Usually this is caused by a badly- or non-equilibrated initial "
486 "configuration, incorrect interactions or parameters in the topology.",
487 step, enerd.term[F_EPOT], energyIsNotFinite ? "not finite" : "extremely high",
488 enerd.term[F_LJ], enerd.term[F_COUL_SR],
489 energyIsNotFinite ? "non-finite" : "very high", energyIsNotFinite ? " or Nan" : "");
493 /*! \brief Return true if there are special forces computed this step.
495 * The conditionals exactly correspond to those in computeSpecialForces().
497 static bool haveSpecialForces(const t_inputrec& inputrec,
498 const gmx::ForceProviders& forceProviders,
499 const pull_t* pull_work,
500 const bool computeForces,
504 return ((computeForces && forceProviders.hasForceProvider()) || // forceProviders
505 (inputrec.bPull && pull_have_potential(pull_work)) || // pull
506 inputrec.bRot || // enforced rotation
507 (ed != nullptr) || // flooding
508 (inputrec.bIMD && computeForces)); // IMD
511 /*! \brief Compute forces and/or energies for special algorithms
513 * The intention is to collect all calls to algorithms that compute
514 * forces on local atoms only and that do not contribute to the local
515 * virial sum (but add their virial contribution separately).
516 * Eventually these should likely all become ForceProviders.
517 * Within this function the intention is to have algorithms that do
518 * global communication at the end, so global barriers within the MD loop
519 * are as close together as possible.
521 * \param[in] fplog The log file
522 * \param[in] cr The communication record
523 * \param[in] inputrec The input record
524 * \param[in] awh The Awh module (nullptr if none in use).
525 * \param[in] enforcedRotation Enforced rotation module.
526 * \param[in] imdSession The IMD session
527 * \param[in] pull_work The pull work structure.
528 * \param[in] step The current MD step
529 * \param[in] t The current time
530 * \param[in,out] wcycle Wallcycle accounting struct
531 * \param[in,out] forceProviders Pointer to a list of force providers
532 * \param[in] box The unit cell
533 * \param[in] x The coordinates
534 * \param[in] mdatoms Per atom properties
535 * \param[in] lambda Array of free-energy lambda values
536 * \param[in] stepWork Step schedule flags
537 * \param[in,out] forceWithVirial Force and virial buffers
538 * \param[in,out] enerd Energy buffer
539 * \param[in,out] ed Essential dynamics pointer
540 * \param[in] didNeighborSearch Tells if we did neighbor searching this step, used for ED sampling
542 * \todo Remove didNeighborSearch, which is used incorrectly.
543 * \todo Convert all other algorithms called here to ForceProviders.
545 static void computeSpecialForces(FILE* fplog,
547 const t_inputrec* inputrec,
549 gmx_enfrot* enforcedRotation,
550 gmx::ImdSession* imdSession,
554 gmx_wallcycle_t wcycle,
555 gmx::ForceProviders* forceProviders,
557 gmx::ArrayRef<const gmx::RVec> x,
558 const t_mdatoms* mdatoms,
560 const StepWorkload& stepWork,
561 gmx::ForceWithVirial* forceWithVirial,
562 gmx_enerdata_t* enerd,
564 bool didNeighborSearch)
566 /* NOTE: Currently all ForceProviders only provide forces.
567 * When they also provide energies, remove this conditional.
569 if (stepWork.computeForces)
571 gmx::ForceProviderInput forceProviderInput(x, *mdatoms, t, box, *cr);
572 gmx::ForceProviderOutput forceProviderOutput(forceWithVirial, enerd);
574 /* Collect forces from modules */
575 forceProviders->calculateForces(forceProviderInput, &forceProviderOutput);
578 if (inputrec->bPull && pull_have_potential(pull_work))
580 pull_potential_wrapper(cr, inputrec, box, x, forceWithVirial, mdatoms, enerd, pull_work,
585 enerd->term[F_COM_PULL] += awh->applyBiasForcesAndUpdateBias(
586 inputrec->pbcType, *mdatoms, box, forceWithVirial, t, step, wcycle, fplog);
590 rvec* f = as_rvec_array(forceWithVirial->force_.data());
592 /* Add the forces from enforced rotation potentials (if any) */
595 wallcycle_start(wcycle, ewcROTadd);
596 enerd->term[F_COM_PULL] += add_rot_forces(enforcedRotation, f, cr, step, t);
597 wallcycle_stop(wcycle, ewcROTadd);
602 /* Note that since init_edsam() is called after the initialization
603 * of forcerec, edsam doesn't request the noVirSum force buffer.
604 * Thus if no other algorithm (e.g. PME) requires it, the forces
605 * here will contribute to the virial.
607 do_flood(cr, inputrec, as_rvec_array(x.data()), f, ed, box, step, didNeighborSearch);
610 /* Add forces from interactive molecular dynamics (IMD), if any */
611 if (inputrec->bIMD && stepWork.computeForces)
613 imdSession->applyForces(f);
617 /*! \brief Launch the prepare_step and spread stages of PME GPU.
619 * \param[in] pmedata The PME structure
620 * \param[in] box The box matrix
621 * \param[in] stepWork Step schedule flags
622 * \param[in] xReadyOnDevice Event synchronizer indicating that the coordinates are ready in
623 * the device memory. \param[in] wcycle The wallcycle structure
625 static inline void launchPmeGpuSpread(gmx_pme_t* pmedata,
627 const StepWorkload& stepWork,
628 GpuEventSynchronizer* xReadyOnDevice,
629 gmx_wallcycle_t wcycle)
631 pme_gpu_prepare_computation(pmedata, box, wcycle, stepWork);
632 pme_gpu_launch_spread(pmedata, xReadyOnDevice, wcycle);
635 /*! \brief Launch the FFT and gather stages of PME GPU
637 * This function only implements setting the output forces (no accumulation).
639 * \param[in] pmedata The PME structure
640 * \param[in] wcycle The wallcycle structure
641 * \param[in] stepWork Step schedule flags
643 static void launchPmeGpuFftAndGather(gmx_pme_t* pmedata, gmx_wallcycle_t wcycle, const gmx::StepWorkload& stepWork)
645 pme_gpu_launch_complex_transforms(pmedata, wcycle, stepWork);
646 pme_gpu_launch_gather(pmedata, wcycle);
650 * Polling wait for either of the PME or nonbonded GPU tasks.
652 * Instead of a static order in waiting for GPU tasks, this function
653 * polls checking which of the two tasks completes first, and does the
654 * associated force buffer reduction overlapped with the other task.
655 * By doing that, unlike static scheduling order, it can always overlap
656 * one of the reductions, regardless of the GPU task completion order.
658 * \param[in] nbv Nonbonded verlet structure
659 * \param[in,out] pmedata PME module data
660 * \param[in,out] forceOutputs Output buffer for the forces and virial
661 * \param[in,out] enerd Energy data structure results are reduced into
662 * \param[in] stepWork Step schedule flags
663 * \param[in] wcycle The wallcycle structure
665 static void alternatePmeNbGpuWaitReduce(nonbonded_verlet_t* nbv,
667 gmx::ForceOutputs* forceOutputs,
668 gmx_enerdata_t* enerd,
669 const StepWorkload& stepWork,
670 gmx_wallcycle_t wcycle)
672 bool isPmeGpuDone = false;
673 bool isNbGpuDone = false;
676 gmx::ForceWithShiftForces& forceWithShiftForces = forceOutputs->forceWithShiftForces();
677 gmx::ForceWithVirial& forceWithVirial = forceOutputs->forceWithVirial();
679 gmx::ArrayRef<const gmx::RVec> pmeGpuForces;
681 while (!isPmeGpuDone || !isNbGpuDone)
685 GpuTaskCompletion completionType =
686 (isNbGpuDone) ? GpuTaskCompletion::Wait : GpuTaskCompletion::Check;
687 isPmeGpuDone = pme_gpu_try_finish_task(pmedata, stepWork, wcycle, &forceWithVirial,
688 enerd, completionType);
693 GpuTaskCompletion completionType =
694 (isPmeGpuDone) ? GpuTaskCompletion::Wait : GpuTaskCompletion::Check;
695 isNbGpuDone = Nbnxm::gpu_try_finish_task(
696 nbv->gpu_nbv, stepWork, AtomLocality::Local, enerd->grpp.ener[egLJSR].data(),
697 enerd->grpp.ener[egCOULSR].data(), forceWithShiftForces.shiftForces(),
698 completionType, wcycle);
702 nbv->atomdata_add_nbat_f_to_f(AtomLocality::Local, forceWithShiftForces.force());
708 /*! \brief Set up the different force buffers; also does clearing.
710 * \param[in] fr force record pointer
711 * \param[in] pull_work The pull work object.
712 * \param[in] inputrec input record
713 * \param[in] force force array
714 * \param[in] stepWork Step schedule flags
715 * \param[out] wcycle wallcycle recording structure
717 * \returns Cleared force output structure
719 static ForceOutputs setupForceOutputs(t_forcerec* fr,
721 const t_inputrec& inputrec,
722 gmx::ArrayRefWithPadding<gmx::RVec> force,
723 const StepWorkload& stepWork,
724 gmx_wallcycle_t wcycle)
726 wallcycle_sub_start(wcycle, ewcsCLEAR_FORCE_BUFFER);
728 /* NOTE: We assume fr->shiftForces is all zeros here */
729 gmx::ForceWithShiftForces forceWithShiftForces(force, stepWork.computeVirial, fr->shiftForces);
731 if (stepWork.computeForces)
733 /* Clear the short- and long-range forces */
734 clear_rvecs_omp(fr->natoms_force_constr, as_rvec_array(forceWithShiftForces.force().data()));
737 /* If we need to compute the virial, we might need a separate
738 * force buffer for algorithms for which the virial is calculated
739 * directly, such as PME. Otherwise, forceWithVirial uses the
740 * the same force (f in legacy calls) buffer as other algorithms.
742 const bool useSeparateForceWithVirialBuffer =
743 (stepWork.computeForces && (stepWork.computeVirial && fr->haveDirectVirialContributions));
744 /* forceWithVirial uses the local atom range only */
745 gmx::ForceWithVirial forceWithVirial(useSeparateForceWithVirialBuffer ? fr->forceBufferForDirectVirialContributions
746 : force.unpaddedArrayRef(),
747 stepWork.computeVirial);
749 if (useSeparateForceWithVirialBuffer)
751 /* TODO: update comment
752 * We only compute forces on local atoms. Note that vsites can
753 * spread to non-local atoms, but that part of the buffer is
754 * cleared separately in the vsite spreading code.
756 clear_rvecs_omp(forceWithVirial.force_.size(), as_rvec_array(forceWithVirial.force_.data()));
759 if (inputrec.bPull && pull_have_constraint(pull_work))
761 clear_pull_forces(pull_work);
764 wallcycle_sub_stop(wcycle, ewcsCLEAR_FORCE_BUFFER);
766 return ForceOutputs(forceWithShiftForces, forceWithVirial);
770 /*! \brief Set up flags that have the lifetime of the domain indicating what type of work is there to compute.
772 static DomainLifetimeWorkload setupDomainLifetimeWorkload(const t_inputrec& inputrec,
773 const t_forcerec& fr,
774 const pull_t* pull_work,
776 const InteractionDefinitions& idef,
778 const t_mdatoms& mdatoms,
779 const SimulationWorkload& simulationWork,
780 const StepWorkload& stepWork)
782 DomainLifetimeWorkload domainWork;
783 // Note that haveSpecialForces is constant over the whole run
784 domainWork.haveSpecialForces =
785 haveSpecialForces(inputrec, *fr.forceProviders, pull_work, stepWork.computeForces, ed);
786 domainWork.haveCpuBondedWork = haveCpuBondeds(fr);
787 domainWork.haveGpuBondedWork = ((fr.gpuBonded != nullptr) && fr.gpuBonded->haveInteractions());
788 domainWork.haveRestraintsWork = haveRestraints(idef, fcd);
789 domainWork.haveCpuListedForceWork = haveCpuListedForces(fr, idef, fcd);
790 // Note that haveFreeEnergyWork is constant over the whole run
791 domainWork.haveFreeEnergyWork = (fr.efep != efepNO && mdatoms.nPerturbed != 0);
792 // We assume we have local force work if there are CPU
793 // force tasks including PME or nonbondeds.
794 domainWork.haveCpuLocalForceWork =
795 domainWork.haveSpecialForces || domainWork.haveCpuListedForceWork
796 || domainWork.haveFreeEnergyWork || simulationWork.useCpuNonbonded || simulationWork.useCpuPme
797 || simulationWork.haveEwaldSurfaceContribution || inputrec.nwall > 0;
802 /*! \brief Set up force flag stuct from the force bitmask.
804 * \param[in] legacyFlags Force bitmask flags used to construct the new flags
805 * \param[in] isNonbondedOn Global override, if false forces to turn off all nonbonded calculation.
806 * \param[in] simulationWork Simulation workload description.
807 * \param[in] rankHasPmeDuty If this rank computes PME.
809 * \returns New Stepworkload description.
811 static StepWorkload setupStepWorkload(const int legacyFlags,
812 const bool isNonbondedOn,
813 const SimulationWorkload& simulationWork,
814 const bool rankHasPmeDuty)
817 flags.stateChanged = ((legacyFlags & GMX_FORCE_STATECHANGED) != 0);
818 flags.haveDynamicBox = ((legacyFlags & GMX_FORCE_DYNAMICBOX) != 0);
819 flags.doNeighborSearch = ((legacyFlags & GMX_FORCE_NS) != 0);
820 flags.computeVirial = ((legacyFlags & GMX_FORCE_VIRIAL) != 0);
821 flags.computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0);
822 flags.computeForces = ((legacyFlags & GMX_FORCE_FORCES) != 0);
823 flags.computeListedForces = ((legacyFlags & GMX_FORCE_LISTED) != 0);
824 flags.computeNonbondedForces = ((legacyFlags & GMX_FORCE_NONBONDED) != 0) && isNonbondedOn;
825 flags.computeDhdl = ((legacyFlags & GMX_FORCE_DHDL) != 0);
827 if (simulationWork.useGpuBufferOps)
829 GMX_ASSERT(simulationWork.useGpuNonbonded,
830 "Can only offload buffer ops if nonbonded computation is also offloaded");
832 flags.useGpuXBufferOps = simulationWork.useGpuBufferOps;
833 // on virial steps the CPU reduction path is taken
834 flags.useGpuFBufferOps = simulationWork.useGpuBufferOps && !flags.computeVirial;
835 flags.useGpuPmeFReduction = flags.useGpuFBufferOps
836 && (simulationWork.useGpuPme
837 && (rankHasPmeDuty || simulationWork.useGpuPmePpCommunication));
843 /* \brief Launch end-of-step GPU tasks: buffer clearing and rolling pruning.
845 * TODO: eliminate \p useGpuPmeOnThisRank when this is
846 * incorporated in DomainLifetimeWorkload.
848 static void launchGpuEndOfStepTasks(nonbonded_verlet_t* nbv,
849 gmx::GpuBonded* gpuBonded,
851 gmx_enerdata_t* enerd,
852 const gmx::MdrunScheduleWorkload& runScheduleWork,
853 bool useGpuPmeOnThisRank,
855 gmx_wallcycle_t wcycle)
857 if (runScheduleWork.simulationWork.useGpuNonbonded)
859 /* Launch pruning before buffer clearing because the API overhead of the
860 * clear kernel launches can leave the GPU idle while it could be running
863 if (nbv->isDynamicPruningStepGpu(step))
865 nbv->dispatchPruneKernelGpu(step);
868 /* now clear the GPU outputs while we finish the step on the CPU */
869 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
870 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
871 Nbnxm::gpu_clear_outputs(nbv->gpu_nbv, runScheduleWork.stepWork.computeVirial);
872 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
873 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
876 if (useGpuPmeOnThisRank)
878 pme_gpu_reinit_computation(pmedata, wcycle);
881 if (runScheduleWork.domainWork.haveGpuBondedWork && runScheduleWork.stepWork.computeEnergy)
883 // in principle this should be included in the DD balancing region,
884 // but generally it is infrequent so we'll omit it for the sake of
886 gpuBonded->waitAccumulateEnergyTerms(enerd);
888 gpuBonded->clearEnergies();
892 //! \brief Data structure to hold dipole-related data and staging arrays
895 //! Dipole staging for fast summing over MPI
896 gmx::DVec muStaging[2] = { { 0.0, 0.0, 0.0 } };
897 //! Dipole staging for states A and B (index 0 and 1 resp.)
898 gmx::RVec muStateAB[2] = { { 0.0_real, 0.0_real, 0.0_real } };
902 static void reduceAndUpdateMuTot(DipoleData* dipoleData,
904 const bool haveFreeEnergy,
905 gmx::ArrayRef<const real> lambda,
907 const DDBalanceRegionHandler& ddBalanceRegionHandler)
911 gmx_sumd(2 * DIM, dipoleData->muStaging[0], cr);
912 ddBalanceRegionHandler.reopenRegionCpu();
914 for (int i = 0; i < 2; i++)
916 for (int j = 0; j < DIM; j++)
918 dipoleData->muStateAB[i][j] = dipoleData->muStaging[i][j];
924 copy_rvec(dipoleData->muStateAB[0], muTotal);
928 for (int j = 0; j < DIM; j++)
930 muTotal[j] = (1.0 - lambda[efptCOUL]) * dipoleData->muStateAB[0][j]
931 + lambda[efptCOUL] * dipoleData->muStateAB[1][j];
936 void do_force(FILE* fplog,
938 const gmx_multisim_t* ms,
939 const t_inputrec* inputrec,
941 gmx_enfrot* enforcedRotation,
942 gmx::ImdSession* imdSession,
946 gmx_wallcycle_t wcycle,
947 const gmx_localtop_t* top,
949 gmx::ArrayRefWithPadding<gmx::RVec> x,
951 gmx::ArrayRefWithPadding<gmx::RVec> force,
953 const t_mdatoms* mdatoms,
954 gmx_enerdata_t* enerd,
956 gmx::ArrayRef<real> lambda,
959 gmx::MdrunScheduleWorkload* runScheduleWork,
960 const gmx_vsite_t* vsite,
965 const DDBalanceRegionHandler& ddBalanceRegionHandler)
967 nonbonded_verlet_t* nbv = fr->nbv.get();
968 interaction_const_t* ic = fr->ic;
969 gmx::StatePropagatorDataGpu* stateGpu = fr->stateGpu;
971 const SimulationWorkload& simulationWork = runScheduleWork->simulationWork;
974 runScheduleWork->stepWork = setupStepWorkload(legacyFlags, fr->bNonbonded, simulationWork,
975 thisRankHasDuty(cr, DUTY_PME));
976 const StepWorkload& stepWork = runScheduleWork->stepWork;
979 const bool useGpuPmeOnThisRank = simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME);
981 /* At a search step we need to start the first balancing region
982 * somewhere early inside the step after communication during domain
983 * decomposition (and not during the previous step as usual).
985 if (stepWork.doNeighborSearch)
987 ddBalanceRegionHandler.openBeforeForceComputationCpu(DdAllowBalanceRegionReopen::yes);
990 clear_mat(vir_force);
992 if (fr->pbcType != PbcType::No)
994 /* Compute shift vectors every step,
995 * because of pressure coupling or box deformation!
997 if (stepWork.haveDynamicBox && stepWork.stateChanged)
999 calc_shifts(box, fr->shift_vec);
1002 const bool fillGrid = (stepWork.doNeighborSearch && stepWork.stateChanged);
1003 const bool calcCGCM = (fillGrid && !DOMAINDECOMP(cr));
1006 put_atoms_in_box_omp(fr->pbcType, box, x.unpaddedArrayRef().subArray(0, mdatoms->homenr),
1007 gmx_omp_nthreads_get(emntDefault));
1008 inc_nrnb(nrnb, eNR_SHIFTX, mdatoms->homenr);
1010 else if (EI_ENERGY_MINIMIZATION(inputrec->eI) && graph)
1012 unshift_self(graph, box, as_rvec_array(x.unpaddedArrayRef().data()));
1016 nbnxn_atomdata_copy_shiftvec(stepWork.haveDynamicBox, fr->shift_vec, nbv->nbat.get());
1019 const bool pmeSendCoordinatesFromGpu =
1020 simulationWork.useGpuPmePpCommunication && !(stepWork.doNeighborSearch);
1021 const bool reinitGpuPmePpComms =
1022 simulationWork.useGpuPmePpCommunication && (stepWork.doNeighborSearch);
1025 const auto localXReadyOnDevice = (stateGpu != nullptr)
1026 ? stateGpu->getCoordinatesReadyOnDeviceEvent(
1027 AtomLocality::Local, simulationWork, stepWork)
1031 // If coordinates are to be sent to PME task from CPU memory, perform that send here.
1032 // Otherwise the send will occur after H2D coordinate transfer.
1033 if (!thisRankHasDuty(cr, DUTY_PME) && !pmeSendCoordinatesFromGpu)
1035 /* Send particle coordinates to the pme nodes.
1036 * Since this is only implemented for domain decomposition
1037 * and domain decomposition does not use the graph,
1038 * we do not need to worry about shifting.
1040 if (!stepWork.doNeighborSearch && simulationWork.useGpuUpdate)
1042 GMX_RELEASE_ASSERT(false,
1043 "GPU update and separate PME ranks are only supported with GPU "
1044 "direct communication!");
1045 // TODO: when this code-path becomes supported add:
1046 // stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
1049 gmx_pme_send_coordinates(fr, cr, box, as_rvec_array(x.unpaddedArrayRef().data()), lambda[efptCOUL],
1050 lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy),
1051 step, simulationWork.useGpuPmePpCommunication, reinitGpuPmePpComms,
1052 pmeSendCoordinatesFromGpu, localXReadyOnDevice, wcycle);
1054 #endif /* GMX_MPI */
1056 // Coordinates on the device are needed if PME or BufferOps are offloaded.
1057 // The local coordinates can be copied right away.
1058 // NOTE: Consider moving this copy to right after they are updated and constrained,
1059 // if the later is not offloaded.
1060 if (useGpuPmeOnThisRank || stepWork.useGpuXBufferOps)
1062 if (stepWork.doNeighborSearch)
1064 // TODO refactor this to do_md, after partitioning.
1065 stateGpu->reinit(mdatoms->homenr,
1066 cr->dd != nullptr ? dd_numAtomsZones(*cr->dd) : mdatoms->homenr);
1067 if (useGpuPmeOnThisRank)
1069 // TODO: This should be moved into PME setup function ( pme_gpu_prepare_computation(...) )
1070 pme_gpu_set_device_x(fr->pmedata, stateGpu->getCoordinates());
1073 // We need to copy coordinates when:
1074 // 1. Update is not offloaded
1075 // 2. The buffers were reinitialized on search step
1076 if (!simulationWork.useGpuUpdate || stepWork.doNeighborSearch)
1078 GMX_ASSERT(stateGpu != nullptr, "stateGpu should not be null");
1079 stateGpu->copyCoordinatesToGpu(x.unpaddedArrayRef(), AtomLocality::Local);
1083 // TODO Update this comment when introducing SimulationWorkload
1085 // The conditions for gpuHaloExchange e.g. using GPU buffer
1086 // operations were checked before construction, so here we can
1087 // just use it and assert upon any conditions.
1088 const bool ddUsesGpuDirectCommunication =
1089 ((cr->dd != nullptr) && (!cr->dd->gpuHaloExchange.empty()));
1090 GMX_ASSERT(!ddUsesGpuDirectCommunication || stepWork.useGpuXBufferOps,
1091 "Must use coordinate buffer ops with GPU halo exchange");
1092 const bool useGpuForcesHaloExchange = ddUsesGpuDirectCommunication && stepWork.useGpuFBufferOps;
1094 // Copy coordinate from the GPU if update is on the GPU and there
1095 // are forces to be computed on the CPU, or for the computation of
1096 // virial, or if host-side data will be transferred from this task
1097 // to a remote task for halo exchange or PME-PP communication. At
1098 // search steps the current coordinates are already on the host,
1099 // hence copy is not needed.
1100 const bool haveHostPmePpComms =
1101 !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication;
1102 const bool haveHostHaloExchangeComms = havePPDomainDecomposition(cr) && !ddUsesGpuDirectCommunication;
1104 bool gmx_used_in_debug haveCopiedXFromGpu = false;
1105 if (simulationWork.useGpuUpdate && !stepWork.doNeighborSearch
1106 && (runScheduleWork->domainWork.haveCpuLocalForceWork || stepWork.computeVirial
1107 || haveHostPmePpComms || haveHostHaloExchangeComms))
1109 GMX_ASSERT(stateGpu != nullptr, "stateGpu should not be null");
1110 stateGpu->copyCoordinatesFromGpu(x.unpaddedArrayRef(), AtomLocality::Local);
1111 haveCopiedXFromGpu = true;
1115 // If coordinates are to be sent to PME task from GPU memory, perform that send here.
1116 // Otherwise the send will occur before the H2D coordinate transfer.
1117 if (pmeSendCoordinatesFromGpu)
1119 /* Send particle coordinates to the pme nodes.
1120 * Since this is only implemented for domain decomposition
1121 * and domain decomposition does not use the graph,
1122 * we do not need to worry about shifting.
1124 gmx_pme_send_coordinates(fr, cr, box, as_rvec_array(x.unpaddedArrayRef().data()), lambda[efptCOUL],
1125 lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy),
1126 step, simulationWork.useGpuPmePpCommunication, reinitGpuPmePpComms,
1127 pmeSendCoordinatesFromGpu, localXReadyOnDevice, wcycle);
1129 #endif /* GMX_MPI */
1131 if (useGpuPmeOnThisRank)
1133 launchPmeGpuSpread(fr->pmedata, box, stepWork, localXReadyOnDevice, wcycle);
1136 /* do gridding for pair search */
1137 if (stepWork.doNeighborSearch)
1139 if (graph && stepWork.stateChanged)
1141 /* Calculate intramolecular shift vectors to make molecules whole */
1142 mk_mshift(fplog, graph, fr->pbcType, box, as_rvec_array(x.unpaddedArrayRef().data()));
1146 // - vzero is constant, do we need to pass it?
1147 // - box_diag should be passed directly to nbnxn_put_on_grid
1153 box_diag[XX] = box[XX][XX];
1154 box_diag[YY] = box[YY][YY];
1155 box_diag[ZZ] = box[ZZ][ZZ];
1157 wallcycle_start(wcycle, ewcNS);
1158 if (!DOMAINDECOMP(cr))
1160 wallcycle_sub_start(wcycle, ewcsNBS_GRID_LOCAL);
1161 nbnxn_put_on_grid(nbv, box, 0, vzero, box_diag, nullptr, { 0, mdatoms->homenr }, -1,
1162 fr->cginfo, x.unpaddedArrayRef(), 0, nullptr);
1163 wallcycle_sub_stop(wcycle, ewcsNBS_GRID_LOCAL);
1167 wallcycle_sub_start(wcycle, ewcsNBS_GRID_NONLOCAL);
1168 nbnxn_put_on_grid_nonlocal(nbv, domdec_zones(cr->dd), fr->cginfo, x.unpaddedArrayRef());
1169 wallcycle_sub_stop(wcycle, ewcsNBS_GRID_NONLOCAL);
1172 nbv->setAtomProperties(*mdatoms, fr->cginfo);
1174 wallcycle_stop(wcycle, ewcNS);
1176 /* initialize the GPU nbnxm atom data and bonded data structures */
1177 if (simulationWork.useGpuNonbonded)
1179 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
1181 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1182 Nbnxm::gpu_init_atomdata(nbv->gpu_nbv, nbv->nbat.get());
1183 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1187 /* Now we put all atoms on the grid, we can assign bonded
1188 * interactions to the GPU, where the grid order is
1189 * needed. Also the xq, f and fshift device buffers have
1190 * been reallocated if needed, so the bonded code can
1191 * learn about them. */
1192 // TODO the xq, f, and fshift buffers are now shared
1193 // resources, so they should be maintained by a
1194 // higher-level object than the nb module.
1195 fr->gpuBonded->updateInteractionListsAndDeviceBuffers(
1196 nbv->getGridIndices(), top->idef, Nbnxm::gpu_get_xq(nbv->gpu_nbv),
1197 Nbnxm::gpu_get_f(nbv->gpu_nbv), Nbnxm::gpu_get_fshift(nbv->gpu_nbv));
1199 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1202 // Need to run after the GPU-offload bonded interaction lists
1203 // are set up to be able to determine whether there is bonded work.
1204 runScheduleWork->domainWork = setupDomainLifetimeWorkload(
1205 *inputrec, *fr, pull_work, ed, top->idef, *fcd, *mdatoms, simulationWork, stepWork);
1207 wallcycle_start_nocount(wcycle, ewcNS);
1208 wallcycle_sub_start(wcycle, ewcsNBS_SEARCH_LOCAL);
1209 /* Note that with a GPU the launch overhead of the list transfer is not timed separately */
1210 nbv->constructPairlist(InteractionLocality::Local, top->excls, step, nrnb);
1212 nbv->setupGpuShortRangeWork(fr->gpuBonded, InteractionLocality::Local);
1214 wallcycle_sub_stop(wcycle, ewcsNBS_SEARCH_LOCAL);
1215 wallcycle_stop(wcycle, ewcNS);
1217 if (stepWork.useGpuXBufferOps)
1219 nbv->atomdata_init_copy_x_to_nbat_x_gpu();
1221 // For force buffer ops, we use the below conditon rather than
1222 // useGpuFBufferOps to ensure that init is performed even if this
1223 // NS step is also a virial step (on which f buf ops are deactivated).
1224 if (simulationWork.useGpuBufferOps && simulationWork.useGpuNonbonded && (GMX_GPU == GMX_GPU_CUDA))
1226 GMX_ASSERT(stateGpu, "stateGpu should be valid when buffer ops are offloaded");
1227 nbv->atomdata_init_add_nbat_f_to_f_gpu(stateGpu->fReducedOnDevice());
1230 else if (!EI_TPI(inputrec->eI))
1232 if (stepWork.useGpuXBufferOps)
1234 GMX_ASSERT(stateGpu, "stateGpu should be valid when buffer ops are offloaded");
1235 nbv->convertCoordinatesGpu(AtomLocality::Local, false, stateGpu->getCoordinates(),
1236 localXReadyOnDevice);
1240 if (simulationWork.useGpuUpdate)
1242 GMX_ASSERT(stateGpu, "need a valid stateGpu object");
1243 GMX_ASSERT(haveCopiedXFromGpu,
1244 "a wait should only be triggered if copy has been scheduled");
1245 stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
1247 nbv->convertCoordinates(AtomLocality::Local, false, x.unpaddedArrayRef());
1251 const gmx::DomainLifetimeWorkload& domainWork = runScheduleWork->domainWork;
1253 if (simulationWork.useGpuNonbonded)
1255 ddBalanceRegionHandler.openBeforeForceComputationGpu();
1257 wallcycle_start(wcycle, ewcLAUNCH_GPU);
1259 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1260 Nbnxm::gpu_upload_shiftvec(nbv->gpu_nbv, nbv->nbat.get());
1261 if (stepWork.doNeighborSearch || !stepWork.useGpuXBufferOps)
1263 Nbnxm::gpu_copy_xq_to_gpu(nbv->gpu_nbv, nbv->nbat.get(), AtomLocality::Local);
1265 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1266 // with X buffer ops offloaded to the GPU on all but the search steps
1268 // bonded work not split into separate local and non-local, so with DD
1269 // we can only launch the kernel after non-local coordinates have been received.
1270 if (domainWork.haveGpuBondedWork && !havePPDomainDecomposition(cr))
1272 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_BONDED);
1273 fr->gpuBonded->launchKernel(fr, stepWork, box);
1274 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_BONDED);
1277 /* launch local nonbonded work on GPU */
1278 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1279 do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::Local, enbvClearFNo, step, nrnb, wcycle);
1280 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1281 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1284 if (useGpuPmeOnThisRank)
1286 // In PME GPU and mixed mode we launch FFT / gather after the
1287 // X copy/transform to allow overlap as well as after the GPU NB
1288 // launch to avoid FFT launch overhead hijacking the CPU and delaying
1289 // the nonbonded kernel.
1290 launchPmeGpuFftAndGather(fr->pmedata, wcycle, stepWork);
1293 /* Communicate coordinates and sum dipole if necessary +
1294 do non-local pair search */
1295 if (havePPDomainDecomposition(cr))
1297 if (stepWork.doNeighborSearch)
1299 // TODO: fuse this branch with the above large stepWork.doNeighborSearch block
1300 wallcycle_start_nocount(wcycle, ewcNS);
1301 wallcycle_sub_start(wcycle, ewcsNBS_SEARCH_NONLOCAL);
1302 /* Note that with a GPU the launch overhead of the list transfer is not timed separately */
1303 nbv->constructPairlist(InteractionLocality::NonLocal, top->excls, step, nrnb);
1305 nbv->setupGpuShortRangeWork(fr->gpuBonded, InteractionLocality::NonLocal);
1306 wallcycle_sub_stop(wcycle, ewcsNBS_SEARCH_NONLOCAL);
1307 wallcycle_stop(wcycle, ewcNS);
1308 // TODO refactor this GPU halo exchange re-initialisation
1309 // to location in do_md where GPU halo exchange is
1310 // constructed at partitioning, after above stateGpu
1311 // re-initialization has similarly been refactored
1312 if (ddUsesGpuDirectCommunication)
1314 reinitGpuHaloExchange(*cr, stateGpu->getCoordinates(), stateGpu->getForces());
1319 if (ddUsesGpuDirectCommunication)
1321 // The following must be called after local setCoordinates (which records an event
1322 // when the coordinate data has been copied to the device).
1323 communicateGpuHaloCoordinates(*cr, box, localXReadyOnDevice);
1325 if (domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork)
1327 // non-local part of coordinate buffer must be copied back to host for CPU work
1328 stateGpu->copyCoordinatesFromGpu(x.unpaddedArrayRef(), AtomLocality::NonLocal);
1333 // Note: GPU update + DD without direct communication is not supported,
1334 // a waitCoordinatesReadyOnHost() should be issued if it will be.
1335 GMX_ASSERT(!simulationWork.useGpuUpdate,
1336 "GPU update is not supported with CPU halo exchange");
1337 dd_move_x(cr->dd, box, x.unpaddedArrayRef(), wcycle);
1340 if (stepWork.useGpuXBufferOps)
1342 if (!useGpuPmeOnThisRank && !ddUsesGpuDirectCommunication)
1344 stateGpu->copyCoordinatesToGpu(x.unpaddedArrayRef(), AtomLocality::NonLocal);
1346 nbv->convertCoordinatesGpu(AtomLocality::NonLocal, false, stateGpu->getCoordinates(),
1347 stateGpu->getCoordinatesReadyOnDeviceEvent(
1348 AtomLocality::NonLocal, simulationWork, stepWork));
1352 nbv->convertCoordinates(AtomLocality::NonLocal, false, x.unpaddedArrayRef());
1356 if (simulationWork.useGpuNonbonded)
1358 wallcycle_start(wcycle, ewcLAUNCH_GPU);
1360 if (stepWork.doNeighborSearch || !stepWork.useGpuXBufferOps)
1362 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1363 Nbnxm::gpu_copy_xq_to_gpu(nbv->gpu_nbv, nbv->nbat.get(), AtomLocality::NonLocal);
1364 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1367 if (domainWork.haveGpuBondedWork)
1369 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_BONDED);
1370 fr->gpuBonded->launchKernel(fr, stepWork, box);
1371 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_BONDED);
1374 /* launch non-local nonbonded tasks on GPU */
1375 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1376 do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::NonLocal, enbvClearFNo, step,
1378 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1380 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1384 if (simulationWork.useGpuNonbonded)
1386 /* launch D2H copy-back F */
1387 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
1388 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1390 if (havePPDomainDecomposition(cr))
1392 Nbnxm::gpu_launch_cpyback(nbv->gpu_nbv, nbv->nbat.get(), stepWork, AtomLocality::NonLocal);
1394 Nbnxm::gpu_launch_cpyback(nbv->gpu_nbv, nbv->nbat.get(), stepWork, AtomLocality::Local);
1395 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1397 if (domainWork.haveGpuBondedWork && stepWork.computeEnergy)
1399 fr->gpuBonded->launchEnergyTransfer();
1401 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1404 DipoleData dipoleData;
1406 if (simulationWork.computeMuTot)
1408 const int start = 0;
1410 /* Calculate total (local) dipole moment in a temporary common array.
1411 * This makes it possible to sum them over nodes faster.
1413 calc_mu(start, mdatoms->homenr, x.unpaddedArrayRef(), mdatoms->chargeA, mdatoms->chargeB,
1414 mdatoms->nChargePerturbed, dipoleData.muStaging[0], dipoleData.muStaging[1]);
1416 reduceAndUpdateMuTot(&dipoleData, cr, (fr->efep != efepNO), lambda, muTotal, ddBalanceRegionHandler);
1419 /* Reset energies */
1420 reset_enerdata(enerd);
1421 /* Clear the shift forces */
1422 // TODO: This should be linked to the shift force buffer in use, or cleared before use instead
1423 for (gmx::RVec& elem : fr->shiftForces)
1425 elem = { 0.0_real, 0.0_real, 0.0_real };
1428 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME))
1430 wallcycle_start(wcycle, ewcPPDURINGPME);
1431 dd_force_flop_start(cr->dd, nrnb);
1434 // For the rest of the CPU tasks that depend on GPU-update produced coordinates,
1435 // this wait ensures that the D2H transfer is complete.
1436 if ((simulationWork.useGpuUpdate)
1437 && (runScheduleWork->domainWork.haveCpuLocalForceWork || stepWork.computeVirial))
1439 stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
1444 wallcycle_start(wcycle, ewcROT);
1445 do_rotation(cr, enforcedRotation, box, as_rvec_array(x.unpaddedArrayRef().data()), t, step,
1446 stepWork.doNeighborSearch);
1447 wallcycle_stop(wcycle, ewcROT);
1450 /* Start the force cycle counter.
1451 * Note that a different counter is used for dynamic load balancing.
1453 wallcycle_start(wcycle, ewcFORCE);
1455 // Set up and clear force outputs.
1456 // We use std::move to keep the compiler happy, it has no effect.
1457 ForceOutputs forceOut =
1458 setupForceOutputs(fr, pull_work, *inputrec, std::move(force), stepWork, wcycle);
1460 /* We calculate the non-bonded forces, when done on the CPU, here.
1461 * We do this before calling do_force_lowlevel, because in that
1462 * function, the listed forces are calculated before PME, which
1463 * does communication. With this order, non-bonded and listed
1464 * force calculation imbalance can be balanced out by the domain
1465 * decomposition load balancing.
1468 const bool useOrEmulateGpuNb = simulationWork.useGpuNonbonded || fr->nbv->emulateGpu();
1470 if (!useOrEmulateGpuNb)
1472 do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::Local, enbvClearFYes, step, nrnb, wcycle);
1475 if (fr->efep != efepNO)
1477 /* Calculate the local and non-local free energy interactions here.
1478 * Happens here on the CPU both with and without GPU.
1480 nbv->dispatchFreeEnergyKernel(InteractionLocality::Local, fr,
1481 as_rvec_array(x.unpaddedArrayRef().data()),
1482 &forceOut.forceWithShiftForces(), *mdatoms, inputrec->fepvals,
1483 lambda.data(), enerd, stepWork, nrnb);
1485 if (havePPDomainDecomposition(cr))
1487 nbv->dispatchFreeEnergyKernel(InteractionLocality::NonLocal, fr,
1488 as_rvec_array(x.unpaddedArrayRef().data()),
1489 &forceOut.forceWithShiftForces(), *mdatoms,
1490 inputrec->fepvals, lambda.data(), enerd, stepWork, nrnb);
1494 if (!useOrEmulateGpuNb)
1496 if (havePPDomainDecomposition(cr))
1498 do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::NonLocal, enbvClearFNo, step,
1502 if (stepWork.computeForces)
1504 /* Add all the non-bonded force to the normal force array.
1505 * This can be split into a local and a non-local part when overlapping
1506 * communication with calculation with domain decomposition.
1508 wallcycle_stop(wcycle, ewcFORCE);
1509 nbv->atomdata_add_nbat_f_to_f(AtomLocality::All, forceOut.forceWithShiftForces().force());
1510 wallcycle_start_nocount(wcycle, ewcFORCE);
1513 /* If there are multiple fshift output buffers we need to reduce them */
1514 if (stepWork.computeVirial)
1516 /* This is not in a subcounter because it takes a
1517 negligible and constant-sized amount of time */
1518 nbnxn_atomdata_add_nbat_fshift_to_fshift(*nbv->nbat,
1519 forceOut.forceWithShiftForces().shiftForces());
1523 /* update QMMMrec, if necessary */
1526 update_QMMMrec(cr, fr, as_rvec_array(x.unpaddedArrayRef().data()), mdatoms, box);
1529 // TODO Force flags should include haveFreeEnergyWork for this domain
1530 if (ddUsesGpuDirectCommunication && (domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork))
1532 /* Wait for non-local coordinate data to be copied from device */
1533 stateGpu->waitCoordinatesReadyOnHost(AtomLocality::NonLocal);
1535 /* Compute the bonded and non-bonded energies and optionally forces */
1536 do_force_lowlevel(fr, inputrec, top->idef, cr, ms, nrnb, wcycle, mdatoms, x, hist, &forceOut,
1537 enerd, fcd, box, lambda.data(), graph, as_rvec_array(dipoleData.muStateAB),
1538 stepWork, ddBalanceRegionHandler);
1540 wallcycle_stop(wcycle, ewcFORCE);
1542 computeSpecialForces(fplog, cr, inputrec, awh, enforcedRotation, imdSession, pull_work, step, t,
1543 wcycle, fr->forceProviders, box, x.unpaddedArrayRef(), mdatoms, lambda.data(),
1544 stepWork, &forceOut.forceWithVirial(), enerd, ed, stepWork.doNeighborSearch);
1547 // Will store the amount of cycles spent waiting for the GPU that
1548 // will be later used in the DLB accounting.
1549 float cycles_wait_gpu = 0;
1550 if (useOrEmulateGpuNb)
1552 auto& forceWithShiftForces = forceOut.forceWithShiftForces();
1554 /* wait for non-local forces (or calculate in emulation mode) */
1555 if (havePPDomainDecomposition(cr))
1557 if (simulationWork.useGpuNonbonded)
1559 cycles_wait_gpu += Nbnxm::gpu_wait_finish_task(
1560 nbv->gpu_nbv, stepWork, AtomLocality::NonLocal, enerd->grpp.ener[egLJSR].data(),
1561 enerd->grpp.ener[egCOULSR].data(), forceWithShiftForces.shiftForces(), wcycle);
1565 wallcycle_start_nocount(wcycle, ewcFORCE);
1566 do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::NonLocal, enbvClearFYes,
1567 step, nrnb, wcycle);
1568 wallcycle_stop(wcycle, ewcFORCE);
1571 if (stepWork.useGpuFBufferOps)
1573 gmx::FixedCapacityVector<GpuEventSynchronizer*, 1> dependencyList;
1575 // TODO: move this into DomainLifetimeWorkload, including the second part of the
1576 // condition The bonded and free energy CPU tasks can have non-local force
1577 // contributions which are a dependency for the GPU force reduction.
1578 bool haveNonLocalForceContribInCpuBuffer =
1579 domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork;
1581 if (haveNonLocalForceContribInCpuBuffer)
1583 stateGpu->copyForcesToGpu(forceOut.forceWithShiftForces().force(),
1584 AtomLocality::NonLocal);
1585 dependencyList.push_back(stateGpu->getForcesReadyOnDeviceEvent(
1586 AtomLocality::NonLocal, stepWork.useGpuFBufferOps));
1589 nbv->atomdata_add_nbat_f_to_f_gpu(AtomLocality::NonLocal, stateGpu->getForces(),
1590 pme_gpu_get_device_f(fr->pmedata), dependencyList,
1591 false, haveNonLocalForceContribInCpuBuffer);
1592 if (!useGpuForcesHaloExchange)
1594 // copy from GPU input for dd_move_f()
1595 stateGpu->copyForcesFromGpu(forceOut.forceWithShiftForces().force(),
1596 AtomLocality::NonLocal);
1601 nbv->atomdata_add_nbat_f_to_f(AtomLocality::NonLocal, forceWithShiftForces.force());
1605 if (fr->nbv->emulateGpu() && stepWork.computeVirial)
1607 nbnxn_atomdata_add_nbat_fshift_to_fshift(*nbv->nbat, forceWithShiftForces.shiftForces());
1612 if (havePPDomainDecomposition(cr))
1614 /* We are done with the CPU compute.
1615 * We will now communicate the non-local forces.
1616 * If we use a GPU this will overlap with GPU work, so in that case
1617 * we do not close the DD force balancing region here.
1619 ddBalanceRegionHandler.closeAfterForceComputationCpu();
1621 if (stepWork.computeForces)
1624 if (useGpuForcesHaloExchange)
1626 if (domainWork.haveCpuLocalForceWork)
1628 stateGpu->copyForcesToGpu(forceOut.forceWithShiftForces().force(), AtomLocality::Local);
1630 communicateGpuHaloForces(*cr, domainWork.haveCpuLocalForceWork);
1634 if (stepWork.useGpuFBufferOps)
1636 stateGpu->waitForcesReadyOnHost(AtomLocality::NonLocal);
1638 dd_move_f(cr->dd, &forceOut.forceWithShiftForces(), wcycle);
1643 // With both nonbonded and PME offloaded a GPU on the same rank, we use
1644 // an alternating wait/reduction scheme.
1645 bool alternateGpuWait = (!c_disableAlternatingWait && useGpuPmeOnThisRank && simulationWork.useGpuNonbonded
1646 && !DOMAINDECOMP(cr) && !stepWork.useGpuFBufferOps);
1647 if (alternateGpuWait)
1649 alternatePmeNbGpuWaitReduce(fr->nbv.get(), fr->pmedata, &forceOut, enerd, stepWork, wcycle);
1652 if (!alternateGpuWait && useGpuPmeOnThisRank)
1654 pme_gpu_wait_and_reduce(fr->pmedata, stepWork, wcycle, &forceOut.forceWithVirial(), enerd);
1657 /* Wait for local GPU NB outputs on the non-alternating wait path */
1658 if (!alternateGpuWait && simulationWork.useGpuNonbonded)
1660 /* Measured overhead on CUDA and OpenCL with(out) GPU sharing
1661 * is between 0.5 and 1.5 Mcycles. So 2 MCycles is an overestimate,
1662 * but even with a step of 0.1 ms the difference is less than 1%
1665 const float gpuWaitApiOverheadMargin = 2e6F; /* cycles */
1666 const float waitCycles = Nbnxm::gpu_wait_finish_task(
1667 nbv->gpu_nbv, stepWork, AtomLocality::Local, enerd->grpp.ener[egLJSR].data(),
1668 enerd->grpp.ener[egCOULSR].data(), forceOut.forceWithShiftForces().shiftForces(), wcycle);
1670 if (ddBalanceRegionHandler.useBalancingRegion())
1672 DdBalanceRegionWaitedForGpu waitedForGpu = DdBalanceRegionWaitedForGpu::yes;
1673 if (stepWork.computeForces && waitCycles <= gpuWaitApiOverheadMargin)
1675 /* We measured few cycles, it could be that the kernel
1676 * and transfer finished earlier and there was no actual
1677 * wait time, only API call overhead.
1678 * Then the actual time could be anywhere between 0 and
1679 * cycles_wait_est. We will use half of cycles_wait_est.
1681 waitedForGpu = DdBalanceRegionWaitedForGpu::no;
1683 ddBalanceRegionHandler.closeAfterForceComputationGpu(cycles_wait_gpu, waitedForGpu);
1687 if (fr->nbv->emulateGpu())
1689 // NOTE: emulation kernel is not included in the balancing region,
1690 // but emulation mode does not target performance anyway
1691 wallcycle_start_nocount(wcycle, ewcFORCE);
1692 do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::Local,
1693 DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes, step, nrnb, wcycle);
1694 wallcycle_stop(wcycle, ewcFORCE);
1697 // If on GPU PME-PP comms or GPU update path, receive forces from PME before GPU buffer ops
1698 // TODO refactor this and unify with below default-path call to the same function
1699 if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME)
1700 && (simulationWork.useGpuPmePpCommunication || simulationWork.useGpuUpdate))
1702 /* In case of node-splitting, the PP nodes receive the long-range
1703 * forces, virial and energy from the PME nodes here.
1705 pme_receive_force_ener(fr, cr, &forceOut.forceWithVirial(), enerd,
1706 simulationWork.useGpuPmePpCommunication,
1707 stepWork.useGpuPmeFReduction, wcycle);
1711 /* Do the nonbonded GPU (or emulation) force buffer reduction
1712 * on the non-alternating path. */
1713 if (useOrEmulateGpuNb && !alternateGpuWait)
1715 // TODO simplify the below conditionals. Pass buffer and sync pointers at init stage rather than here. Unify getter fns for sameGPU/otherGPU cases.
1717 stepWork.useGpuPmeFReduction
1718 ? (thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_device_f(fr->pmedata)
1719 : // PME force buffer on same GPU
1720 fr->pmePpCommGpu->getGpuForceStagingPtr()) // buffer received from other GPU
1721 : nullptr; // PME reduction not active on GPU
1723 GpuEventSynchronizer* const pmeSynchronizer =
1724 stepWork.useGpuPmeFReduction
1725 ? (thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_f_ready_synchronizer(fr->pmedata)
1726 : // PME force buffer on same GPU
1727 static_cast<GpuEventSynchronizer*>(
1728 fr->pmePpCommGpu->getForcesReadySynchronizer())) // buffer received from other GPU
1729 : nullptr; // PME reduction not active on GPU
1731 gmx::FixedCapacityVector<GpuEventSynchronizer*, 3> dependencyList;
1733 if (stepWork.useGpuPmeFReduction)
1735 dependencyList.push_back(pmeSynchronizer);
1738 gmx::ArrayRef<gmx::RVec> forceWithShift = forceOut.forceWithShiftForces().force();
1740 if (stepWork.useGpuFBufferOps)
1742 // Flag to specify whether the CPU force buffer has contributions to
1743 // local atoms. This depends on whether there are CPU-based force tasks
1744 // or when DD is active the halo exchange has resulted in contributions
1745 // from the non-local part.
1746 const bool haveLocalForceContribInCpuBuffer =
1747 (domainWork.haveCpuLocalForceWork || havePPDomainDecomposition(cr));
1749 // TODO: move these steps as early as possible:
1750 // - CPU f H2D should be as soon as all CPU-side forces are done
1751 // - wait for force reduction does not need to block host (at least not here, it's sufficient to wait
1752 // before the next CPU task that consumes the forces: vsite spread or update)
1753 // - copy is not perfomed if GPU force halo exchange is active, because it would overwrite the result
1754 // of the halo exchange. In that case the copy is instead performed above, before the exchange.
1755 // These should be unified.
1756 if (haveLocalForceContribInCpuBuffer && !useGpuForcesHaloExchange)
1758 // Note: AtomLocality::All is used for the non-DD case because, as in this
1759 // case copyForcesToGpu() uses a separate stream, it allows overlap of
1760 // CPU force H2D with GPU force tasks on all streams including those in the
1761 // local stream which would otherwise be implicit dependencies for the
1762 // transfer and would not overlap.
1763 auto locality = havePPDomainDecomposition(cr) ? AtomLocality::Local : AtomLocality::All;
1765 stateGpu->copyForcesToGpu(forceWithShift, locality);
1766 dependencyList.push_back(
1767 stateGpu->getForcesReadyOnDeviceEvent(locality, stepWork.useGpuFBufferOps));
1769 if (useGpuForcesHaloExchange)
1771 dependencyList.push_back(cr->dd->gpuHaloExchange[0]->getForcesReadyOnDeviceEvent());
1773 nbv->atomdata_add_nbat_f_to_f_gpu(AtomLocality::Local, stateGpu->getForces(), pmeForcePtr,
1774 dependencyList, stepWork.useGpuPmeFReduction,
1775 haveLocalForceContribInCpuBuffer);
1776 // Copy forces to host if they are needed for update or if virtual sites are enabled.
1777 // If there are vsites, we need to copy forces every step to spread vsite forces on host.
1778 // TODO: When the output flags will be included in step workload, this copy can be combined with the
1779 // copy call done in sim_utils(...) for the output.
1780 // NOTE: If there are virtual sites, the forces are modified on host after this D2H copy. Hence,
1781 // they should not be copied in do_md(...) for the output.
1782 if (!simulationWork.useGpuUpdate || vsite)
1784 stateGpu->copyForcesFromGpu(forceWithShift, AtomLocality::Local);
1785 stateGpu->waitForcesReadyOnHost(AtomLocality::Local);
1790 nbv->atomdata_add_nbat_f_to_f(AtomLocality::Local, forceWithShift);
1794 launchGpuEndOfStepTasks(nbv, fr->gpuBonded, fr->pmedata, enerd, *runScheduleWork,
1795 useGpuPmeOnThisRank, step, wcycle);
1797 if (DOMAINDECOMP(cr))
1799 dd_force_flop_stop(cr->dd, nrnb);
1802 if (stepWork.computeForces)
1804 rvec* f = as_rvec_array(forceOut.forceWithShiftForces().force().data());
1806 /* If we have NoVirSum forces, but we do not calculate the virial,
1807 * we sum fr->f_novirsum=forceOut.f later.
1809 if (vsite && !(fr->haveDirectVirialContributions && !stepWork.computeVirial))
1811 rvec* fshift = as_rvec_array(forceOut.forceWithShiftForces().shiftForces().data());
1812 spread_vsite_f(vsite, as_rvec_array(x.unpaddedArrayRef().data()), f, fshift, FALSE,
1813 nullptr, nrnb, top->idef, fr->pbcType, fr->bMolPBC, graph, box, cr, wcycle);
1816 if (stepWork.computeVirial)
1818 /* Calculation of the virial must be done after vsites! */
1819 calc_virial(0, mdatoms->homenr, as_rvec_array(x.unpaddedArrayRef().data()),
1820 forceOut.forceWithShiftForces(), vir_force, graph, box, nrnb, fr,
1825 // TODO refactor this and unify with above GPU PME-PP / GPU update path call to the same function
1826 if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication
1827 && !simulationWork.useGpuUpdate)
1829 /* In case of node-splitting, the PP nodes receive the long-range
1830 * forces, virial and energy from the PME nodes here.
1832 pme_receive_force_ener(fr, cr, &forceOut.forceWithVirial(), enerd,
1833 simulationWork.useGpuPmePpCommunication, false, wcycle);
1836 if (stepWork.computeForces)
1838 post_process_forces(cr, step, nrnb, wcycle, top, box, as_rvec_array(x.unpaddedArrayRef().data()),
1839 &forceOut, vir_force, mdatoms, graph, fr, vsite, stepWork);
1842 if (stepWork.computeEnergy)
1844 /* Sum the potential energy terms from group contributions */
1845 sum_epot(&(enerd->grpp), enerd->term);
1847 if (!EI_TPI(inputrec->eI))
1849 checkPotentialEnergyValidity(step, *enerd, *inputrec);
1853 /* In case we don't have constraints and are using GPUs, the next balancing
1854 * region starts here.
1855 * Some "special" work at the end of do_force_cuts?, such as vsite spread,
1856 * virial calculation and COM pulling, is not thus not included in
1857 * the balance timing, which is ok as most tasks do communication.
1859 ddBalanceRegionHandler.openBeforeForceComputationCpu(DdAllowBalanceRegionReopen::no);