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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/gmxlib/chargegroup.h"
57 #include "gromacs/gmxlib/network.h"
58 #include "gromacs/gmxlib/nonbonded/nb_free_energy.h"
59 #include "gromacs/gmxlib/nonbonded/nb_kernel.h"
60 #include "gromacs/gmxlib/nonbonded/nonbonded.h"
61 #include "gromacs/gpu_utils/gpu_utils.h"
62 #include "gromacs/imd/imd.h"
63 #include "gromacs/listed_forces/disre.h"
64 #include "gromacs/listed_forces/gpubonded.h"
65 #include "gromacs/listed_forces/listed_forces.h"
66 #include "gromacs/listed_forces/manage_threading.h"
67 #include "gromacs/listed_forces/orires.h"
68 #include "gromacs/math/arrayrefwithpadding.h"
69 #include "gromacs/math/functions.h"
70 #include "gromacs/math/units.h"
71 #include "gromacs/math/vec.h"
72 #include "gromacs/math/vecdump.h"
73 #include "gromacs/mdlib/calcmu.h"
74 #include "gromacs/mdlib/calcvir.h"
75 #include "gromacs/mdlib/constr.h"
76 #include "gromacs/mdlib/enerdata_utils.h"
77 #include "gromacs/mdlib/force.h"
78 #include "gromacs/mdlib/forcerec.h"
79 #include "gromacs/mdlib/gmx_omp_nthreads.h"
80 #include "gromacs/mdlib/qmmm.h"
81 #include "gromacs/mdlib/update.h"
82 #include "gromacs/mdtypes/commrec.h"
83 #include "gromacs/mdtypes/enerdata.h"
84 #include "gromacs/mdtypes/forceoutput.h"
85 #include "gromacs/mdtypes/iforceprovider.h"
86 #include "gromacs/mdtypes/inputrec.h"
87 #include "gromacs/mdtypes/md_enums.h"
88 #include "gromacs/mdtypes/simulation_workload.h"
89 #include "gromacs/mdtypes/state.h"
90 #include "gromacs/nbnxm/atomdata.h"
91 #include "gromacs/nbnxm/gpu_data_mgmt.h"
92 #include "gromacs/nbnxm/nbnxm.h"
93 #include "gromacs/pbcutil/ishift.h"
94 #include "gromacs/pbcutil/mshift.h"
95 #include "gromacs/pbcutil/pbc.h"
96 #include "gromacs/pulling/pull.h"
97 #include "gromacs/pulling/pull_rotation.h"
98 #include "gromacs/timing/cyclecounter.h"
99 #include "gromacs/timing/gpu_timing.h"
100 #include "gromacs/timing/wallcycle.h"
101 #include "gromacs/timing/wallcyclereporting.h"
102 #include "gromacs/timing/walltime_accounting.h"
103 #include "gromacs/topology/topology.h"
104 #include "gromacs/utility/arrayref.h"
105 #include "gromacs/utility/basedefinitions.h"
106 #include "gromacs/utility/cstringutil.h"
107 #include "gromacs/utility/exceptions.h"
108 #include "gromacs/utility/fatalerror.h"
109 #include "gromacs/utility/gmxassert.h"
110 #include "gromacs/utility/gmxmpi.h"
111 #include "gromacs/utility/logger.h"
112 #include "gromacs/utility/smalloc.h"
113 #include "gromacs/utility/strconvert.h"
114 #include "gromacs/utility/sysinfo.h"
116 using gmx::ForceOutputs;
117 using gmx::StepWorkload;
118 using gmx::DomainLifetimeWorkload;
120 // TODO: this environment variable allows us to verify before release
121 // that on less common architectures the total cost of polling is not larger than
122 // a blocking wait (so polling does not introduce overhead when the static
123 // PME-first ordering would suffice).
124 static const bool c_disableAlternatingWait = (getenv("GMX_DISABLE_ALTERNATING_GPU_WAIT") != nullptr);
126 // environment variable to enable GPU buffer ops, to allow incremental and optional
127 // introduction of this functionality.
128 // TODO eventially tie this in with other existing GPU flags.
129 static const bool c_enableGpuBufOps = (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr);
131 static void sum_forces(rvec f[], gmx::ArrayRef<const gmx::RVec> forceToAdd)
133 const int end = forceToAdd.size();
135 int gmx_unused nt = gmx_omp_nthreads_get(emntDefault);
136 #pragma omp parallel for num_threads(nt) schedule(static)
137 for (int i = 0; i < end; i++)
139 rvec_inc(f[i], forceToAdd[i]);
143 static void calc_virial(int start, int homenr, const rvec x[],
144 const gmx::ForceWithShiftForces &forceWithShiftForces,
145 tensor vir_part, const t_graph *graph, const matrix box,
146 t_nrnb *nrnb, const t_forcerec *fr, int ePBC)
148 /* The short-range virial from surrounding boxes */
149 const rvec *fshift = as_rvec_array(forceWithShiftForces.shiftForces().data());
150 calc_vir(SHIFTS, fr->shift_vec, fshift, vir_part, ePBC == epbcSCREW, box);
151 inc_nrnb(nrnb, eNR_VIRIAL, SHIFTS);
153 /* Calculate partial virial, for local atoms only, based on short range.
154 * Total virial is computed in global_stat, called from do_md
156 const rvec *f = as_rvec_array(forceWithShiftForces.force().data());
157 f_calc_vir(start, start+homenr, x, f, vir_part, graph, box);
158 inc_nrnb(nrnb, eNR_VIRIAL, homenr);
162 pr_rvecs(debug, 0, "vir_part", vir_part, DIM);
166 static void pull_potential_wrapper(const t_commrec *cr,
167 const t_inputrec *ir,
168 const matrix box, gmx::ArrayRef<const gmx::RVec> x,
169 gmx::ForceWithVirial *force,
170 const t_mdatoms *mdatoms,
171 gmx_enerdata_t *enerd,
175 gmx_wallcycle_t wcycle)
180 /* Calculate the center of mass forces, this requires communication,
181 * which is why pull_potential is called close to other communication.
183 wallcycle_start(wcycle, ewcPULLPOT);
184 set_pbc(&pbc, ir->ePBC, box);
186 enerd->term[F_COM_PULL] +=
187 pull_potential(pull_work, mdatoms, &pbc,
188 cr, t, lambda[efptRESTRAINT], as_rvec_array(x.data()), force, &dvdl);
189 enerd->dvdl_lin[efptRESTRAINT] += dvdl;
190 wallcycle_stop(wcycle, ewcPULLPOT);
193 static void pme_receive_force_ener(const t_commrec *cr,
194 gmx::ForceWithVirial *forceWithVirial,
195 gmx_enerdata_t *enerd,
196 gmx_wallcycle_t wcycle)
198 real e_q, e_lj, dvdl_q, dvdl_lj;
199 float cycles_ppdpme, cycles_seppme;
201 cycles_ppdpme = wallcycle_stop(wcycle, ewcPPDURINGPME);
202 dd_cycles_add(cr->dd, cycles_ppdpme, ddCyclPPduringPME);
204 /* In case of node-splitting, the PP nodes receive the long-range
205 * forces, virial and energy from the PME nodes here.
207 wallcycle_start(wcycle, ewcPP_PMEWAITRECVF);
210 gmx_pme_receive_f(cr, forceWithVirial, &e_q, &e_lj, &dvdl_q, &dvdl_lj,
212 enerd->term[F_COUL_RECIP] += e_q;
213 enerd->term[F_LJ_RECIP] += e_lj;
214 enerd->dvdl_lin[efptCOUL] += dvdl_q;
215 enerd->dvdl_lin[efptVDW] += dvdl_lj;
219 dd_cycles_add(cr->dd, cycles_seppme, ddCyclPME);
221 wallcycle_stop(wcycle, ewcPP_PMEWAITRECVF);
224 static void print_large_forces(FILE *fp,
232 real force2Tolerance = gmx::square(forceTolerance);
233 gmx::index numNonFinite = 0;
234 for (int i = 0; i < md->homenr; i++)
236 real force2 = norm2(f[i]);
237 bool nonFinite = !std::isfinite(force2);
238 if (force2 >= force2Tolerance || nonFinite)
240 fprintf(fp, "step %" PRId64 " atom %6d x %8.3f %8.3f %8.3f force %12.5e\n",
242 ddglatnr(cr->dd, i), x[i][XX], x[i][YY], x[i][ZZ], std::sqrt(force2));
249 if (numNonFinite > 0)
251 /* Note that with MPI this fatal call on one rank might interrupt
252 * the printing on other ranks. But we can only avoid that with
253 * an expensive MPI barrier that we would need at each step.
255 gmx_fatal(FARGS, "At step %" PRId64 " detected non-finite forces on %td atoms", step, numNonFinite);
259 static void post_process_forces(const t_commrec *cr,
262 gmx_wallcycle_t wcycle,
263 const gmx_localtop_t *top,
266 ForceOutputs *forceOutputs,
268 const t_mdatoms *mdatoms,
269 const t_graph *graph,
270 const t_forcerec *fr,
271 const gmx_vsite_t *vsite,
272 const StepWorkload &stepWork)
274 rvec *f = as_rvec_array(forceOutputs->forceWithShiftForces().force().data());
276 if (fr->haveDirectVirialContributions)
278 auto &forceWithVirial = forceOutputs->forceWithVirial();
279 rvec *fDirectVir = as_rvec_array(forceWithVirial.force_.data());
283 /* Spread the mesh force on virtual sites to the other particles...
284 * This is parallellized. MPI communication is performed
285 * if the constructing atoms aren't local.
287 matrix virial = { { 0 } };
288 spread_vsite_f(vsite, x, fDirectVir, nullptr,
289 stepWork.computeVirial, virial,
291 &top->idef, fr->ePBC, fr->bMolPBC, graph, box, cr, wcycle);
292 forceWithVirial.addVirialContribution(virial);
295 if (stepWork.computeVirial)
297 /* Now add the forces, this is local */
298 sum_forces(f, forceWithVirial.force_);
300 /* Add the direct virial contributions */
301 GMX_ASSERT(forceWithVirial.computeVirial_, "forceWithVirial should request virial computation when we request the virial");
302 m_add(vir_force, forceWithVirial.getVirial(), vir_force);
306 pr_rvecs(debug, 0, "vir_force", vir_force, DIM);
311 if (fr->print_force >= 0)
313 print_large_forces(stderr, mdatoms, cr, step, fr->print_force, x, f);
317 static void do_nb_verlet(t_forcerec *fr,
318 const interaction_const_t *ic,
319 gmx_enerdata_t *enerd,
320 const StepWorkload &stepWork,
321 const Nbnxm::InteractionLocality ilocality,
325 gmx_wallcycle_t wcycle)
327 if (!stepWork.computeNonbondedForces)
329 /* skip non-bonded calculation */
333 nonbonded_verlet_t *nbv = fr->nbv.get();
335 /* GPU kernel launch overhead is already timed separately */
336 if (fr->cutoff_scheme != ecutsVERLET)
338 gmx_incons("Invalid cut-off scheme passed!");
343 /* When dynamic pair-list pruning is requested, we need to prune
344 * at nstlistPrune steps.
346 if (nbv->isDynamicPruningStepCpu(step))
348 /* Prune the pair-list beyond fr->ic->rlistPrune using
349 * the current coordinates of the atoms.
351 wallcycle_sub_start(wcycle, ewcsNONBONDED_PRUNING);
352 nbv->dispatchPruneKernelCpu(ilocality, fr->shift_vec);
353 wallcycle_sub_stop(wcycle, ewcsNONBONDED_PRUNING);
357 nbv->dispatchNonbondedKernel(ilocality, *ic, stepWork, clearF, *fr, enerd, nrnb);
360 static inline void clear_rvecs_omp(int n, rvec v[])
362 int nth = gmx_omp_nthreads_get_simple_rvec_task(emntDefault, n);
364 /* Note that we would like to avoid this conditional by putting it
365 * into the omp pragma instead, but then we still take the full
366 * omp parallel for overhead (at least with gcc5).
370 for (int i = 0; i < n; i++)
377 #pragma omp parallel for num_threads(nth) schedule(static)
378 for (int i = 0; i < n; i++)
385 /*! \brief Return an estimate of the average kinetic energy or 0 when unreliable
387 * \param groupOptions Group options, containing T-coupling options
389 static real averageKineticEnergyEstimate(const t_grpopts &groupOptions)
391 real nrdfCoupled = 0;
392 real nrdfUncoupled = 0;
393 real kineticEnergy = 0;
394 for (int g = 0; g < groupOptions.ngtc; g++)
396 if (groupOptions.tau_t[g] >= 0)
398 nrdfCoupled += groupOptions.nrdf[g];
399 kineticEnergy += groupOptions.nrdf[g]*0.5*groupOptions.ref_t[g]*BOLTZ;
403 nrdfUncoupled += groupOptions.nrdf[g];
407 /* This conditional with > also catches nrdf=0 */
408 if (nrdfCoupled > nrdfUncoupled)
410 return kineticEnergy*(nrdfCoupled + nrdfUncoupled)/nrdfCoupled;
418 /*! \brief This routine checks that the potential energy is finite.
420 * Always checks that the potential energy is finite. If step equals
421 * inputrec.init_step also checks that the magnitude of the potential energy
422 * is reasonable. Terminates with a fatal error when a check fails.
423 * Note that passing this check does not guarantee finite forces,
424 * since those use slightly different arithmetics. But in most cases
425 * there is just a narrow coordinate range where forces are not finite
426 * and energies are finite.
428 * \param[in] step The step number, used for checking and printing
429 * \param[in] enerd The energy data; the non-bonded group energies need to be added to enerd.term[F_EPOT] before calling this routine
430 * \param[in] inputrec The input record
432 static void checkPotentialEnergyValidity(int64_t step,
433 const gmx_enerdata_t &enerd,
434 const t_inputrec &inputrec)
436 /* Threshold valid for comparing absolute potential energy against
437 * the kinetic energy. Normally one should not consider absolute
438 * potential energy values, but with a factor of one million
439 * we should never get false positives.
441 constexpr real c_thresholdFactor = 1e6;
443 bool energyIsNotFinite = !std::isfinite(enerd.term[F_EPOT]);
444 real averageKineticEnergy = 0;
445 /* We only check for large potential energy at the initial step,
446 * because that is by far the most likely step for this too occur
447 * and because computing the average kinetic energy is not free.
448 * Note: nstcalcenergy >> 1 often does not allow to catch large energies
449 * before they become NaN.
451 if (step == inputrec.init_step && EI_DYNAMICS(inputrec.eI))
453 averageKineticEnergy = averageKineticEnergyEstimate(inputrec.opts);
456 if (energyIsNotFinite || (averageKineticEnergy > 0 &&
457 enerd.term[F_EPOT] > c_thresholdFactor*averageKineticEnergy))
459 gmx_fatal(FARGS, "Step %" PRId64 ": The total potential energy is %g, which is %s. The LJ and electrostatic contributions to the energy are %g and %g, respectively. A %s potential energy can be caused by overlapping interactions in bonded interactions or very large%s coordinate values. Usually this is caused by a badly- or non-equilibrated initial configuration, incorrect interactions or parameters in the topology.",
462 energyIsNotFinite ? "not finite" : "extremely high",
464 enerd.term[F_COUL_SR],
465 energyIsNotFinite ? "non-finite" : "very high",
466 energyIsNotFinite ? " or Nan" : "");
470 /*! \brief Return true if there are special forces computed this step.
472 * The conditionals exactly correspond to those in computeSpecialForces().
475 haveSpecialForces(const t_inputrec &inputrec,
476 const gmx::ForceProviders &forceProviders,
477 const pull_t *pull_work,
478 const bool computeForces,
483 ((computeForces && forceProviders.hasForceProvider()) || // forceProviders
484 (inputrec.bPull && pull_have_potential(pull_work)) || // pull
485 inputrec.bRot || // enforced rotation
486 (ed != nullptr) || // flooding
487 (inputrec.bIMD && computeForces)); // IMD
490 /*! \brief Compute forces and/or energies for special algorithms
492 * The intention is to collect all calls to algorithms that compute
493 * forces on local atoms only and that do not contribute to the local
494 * virial sum (but add their virial contribution separately).
495 * Eventually these should likely all become ForceProviders.
496 * Within this function the intention is to have algorithms that do
497 * global communication at the end, so global barriers within the MD loop
498 * are as close together as possible.
500 * \param[in] fplog The log file
501 * \param[in] cr The communication record
502 * \param[in] inputrec The input record
503 * \param[in] awh The Awh module (nullptr if none in use).
504 * \param[in] enforcedRotation Enforced rotation module.
505 * \param[in] imdSession The IMD session
506 * \param[in] pull_work The pull work structure.
507 * \param[in] step The current MD step
508 * \param[in] t The current time
509 * \param[in,out] wcycle Wallcycle accounting struct
510 * \param[in,out] forceProviders Pointer to a list of force providers
511 * \param[in] box The unit cell
512 * \param[in] x The coordinates
513 * \param[in] mdatoms Per atom properties
514 * \param[in] lambda Array of free-energy lambda values
515 * \param[in] stepWork Step schedule flags
516 * \param[in,out] forceWithVirial Force and virial buffers
517 * \param[in,out] enerd Energy buffer
518 * \param[in,out] ed Essential dynamics pointer
519 * \param[in] didNeighborSearch Tells if we did neighbor searching this step, used for ED sampling
521 * \todo Remove didNeighborSearch, which is used incorrectly.
522 * \todo Convert all other algorithms called here to ForceProviders.
525 computeSpecialForces(FILE *fplog,
527 const t_inputrec *inputrec,
529 gmx_enfrot *enforcedRotation,
530 gmx::ImdSession *imdSession,
534 gmx_wallcycle_t wcycle,
535 gmx::ForceProviders *forceProviders,
537 gmx::ArrayRef<const gmx::RVec> x,
538 const t_mdatoms *mdatoms,
540 const StepWorkload &stepWork,
541 gmx::ForceWithVirial *forceWithVirial,
542 gmx_enerdata_t *enerd,
544 bool didNeighborSearch)
546 /* NOTE: Currently all ForceProviders only provide forces.
547 * When they also provide energies, remove this conditional.
549 if (stepWork.computeForces)
551 gmx::ForceProviderInput forceProviderInput(x, *mdatoms, t, box, *cr);
552 gmx::ForceProviderOutput forceProviderOutput(forceWithVirial, enerd);
554 /* Collect forces from modules */
555 forceProviders->calculateForces(forceProviderInput, &forceProviderOutput);
558 if (inputrec->bPull && pull_have_potential(pull_work))
560 pull_potential_wrapper(cr, inputrec, box, x,
562 mdatoms, enerd, pull_work, lambda, t,
567 enerd->term[F_COM_PULL] +=
568 awh->applyBiasForcesAndUpdateBias(inputrec->ePBC, *mdatoms, box,
570 t, step, wcycle, fplog);
574 rvec *f = as_rvec_array(forceWithVirial->force_.data());
576 /* Add the forces from enforced rotation potentials (if any) */
579 wallcycle_start(wcycle, ewcROTadd);
580 enerd->term[F_COM_PULL] += add_rot_forces(enforcedRotation, f, cr, step, t);
581 wallcycle_stop(wcycle, ewcROTadd);
586 /* Note that since init_edsam() is called after the initialization
587 * of forcerec, edsam doesn't request the noVirSum force buffer.
588 * Thus if no other algorithm (e.g. PME) requires it, the forces
589 * here will contribute to the virial.
591 do_flood(cr, inputrec, as_rvec_array(x.data()), f, ed, box, step, didNeighborSearch);
594 /* Add forces from interactive molecular dynamics (IMD), if any */
595 if (inputrec->bIMD && stepWork.computeForces)
597 imdSession->applyForces(f);
601 /*! \brief Launch the prepare_step and spread stages of PME GPU.
603 * \param[in] pmedata The PME structure
604 * \param[in] box The box matrix
605 * \param[in] x Coordinate array
606 * \param[in] stepWork Step schedule flags
607 * \param[in] pmeFlags PME flags
608 * \param[in] useGpuForceReduction True if GPU-based force reduction is active this step
609 * \param[in] wcycle The wallcycle structure
611 static inline void launchPmeGpuSpread(gmx_pme_t *pmedata,
614 const StepWorkload &stepWork,
616 bool useGpuForceReduction,
617 gmx_wallcycle_t wcycle)
619 pme_gpu_prepare_computation(pmedata, stepWork.haveDynamicBox, box, wcycle, pmeFlags, useGpuForceReduction);
620 pme_gpu_copy_coordinates_to_gpu(pmedata, x, wcycle);
621 pme_gpu_launch_spread(pmedata, wcycle);
624 /*! \brief Launch the FFT and gather stages of PME GPU
626 * This function only implements setting the output forces (no accumulation).
628 * \param[in] pmedata The PME structure
629 * \param[in] wcycle The wallcycle structure
631 static void launchPmeGpuFftAndGather(gmx_pme_t *pmedata,
632 gmx_wallcycle_t wcycle)
634 pme_gpu_launch_complex_transforms(pmedata, wcycle);
635 pme_gpu_launch_gather(pmedata, wcycle, PmeForceOutputHandling::Set);
639 * Polling wait for either of the PME or nonbonded GPU tasks.
641 * Instead of a static order in waiting for GPU tasks, this function
642 * polls checking which of the two tasks completes first, and does the
643 * associated force buffer reduction overlapped with the other task.
644 * By doing that, unlike static scheduling order, it can always overlap
645 * one of the reductions, regardless of the GPU task completion order.
647 * \param[in] nbv Nonbonded verlet structure
648 * \param[in,out] pmedata PME module data
649 * \param[in,out] forceOutputs Output buffer for the forces and virial
650 * \param[in,out] enerd Energy data structure results are reduced into
651 * \param[in] stepWork Step schedule flags
652 * \param[in] pmeFlags PME flags
653 * \param[in] wcycle The wallcycle structure
655 static void alternatePmeNbGpuWaitReduce(nonbonded_verlet_t *nbv,
657 gmx::ForceOutputs *forceOutputs,
658 gmx_enerdata_t *enerd,
659 const StepWorkload &stepWork,
661 gmx_wallcycle_t wcycle)
663 bool isPmeGpuDone = false;
664 bool isNbGpuDone = false;
668 gmx::ForceWithShiftForces &forceWithShiftForces = forceOutputs->forceWithShiftForces();
669 gmx::ForceWithVirial &forceWithVirial = forceOutputs->forceWithVirial();
671 gmx::ArrayRef<const gmx::RVec> pmeGpuForces;
673 while (!isPmeGpuDone || !isNbGpuDone)
677 GpuTaskCompletion completionType = (isNbGpuDone) ? GpuTaskCompletion::Wait : GpuTaskCompletion::Check;
678 isPmeGpuDone = pme_gpu_try_finish_task(pmedata, pmeFlags, wcycle, &forceWithVirial, enerd, completionType);
683 GpuTaskCompletion completionType = (isPmeGpuDone) ? GpuTaskCompletion::Wait : GpuTaskCompletion::Check;
684 isNbGpuDone = Nbnxm::gpu_try_finish_task(nbv->gpu_nbv,
686 Nbnxm::AtomLocality::Local,
687 enerd->grpp.ener[egLJSR].data(),
688 enerd->grpp.ener[egCOULSR].data(),
689 forceWithShiftForces.shiftForces(), completionType, wcycle);
693 nbv->atomdata_add_nbat_f_to_f(Nbnxm::AtomLocality::Local,
694 forceWithShiftForces.force());
700 /*! \brief Set up the different force buffers; also does clearing.
702 * \param[in] fr force record pointer
703 * \param[in] pull_work The pull work object.
704 * \param[in] inputrec input record
705 * \param[in] force force array
706 * \param[in] stepWork Step schedule flags
707 * \param[out] wcycle wallcycle recording structure
709 * \returns Cleared force output structure
712 setupForceOutputs(t_forcerec *fr,
714 const t_inputrec &inputrec,
715 gmx::ArrayRefWithPadding<gmx::RVec> force,
716 const StepWorkload &stepWork,
717 gmx_wallcycle_t wcycle)
719 wallcycle_sub_start(wcycle, ewcsCLEAR_FORCE_BUFFER);
721 /* NOTE: We assume fr->shiftForces is all zeros here */
722 gmx::ForceWithShiftForces forceWithShiftForces(force, stepWork.computeVirial, fr->shiftForces);
724 if (stepWork.computeForces)
726 /* Clear the short- and long-range forces */
727 clear_rvecs_omp(fr->natoms_force_constr,
728 as_rvec_array(forceWithShiftForces.force().data()));
731 /* If we need to compute the virial, we might need a separate
732 * force buffer for algorithms for which the virial is calculated
733 * directly, such as PME. Otherwise, forceWithVirial uses the
734 * the same force (f in legacy calls) buffer as other algorithms.
736 const bool useSeparateForceWithVirialBuffer = (stepWork.computeForces &&
737 (stepWork.computeVirial && fr->haveDirectVirialContributions));
738 /* forceWithVirial uses the local atom range only */
739 gmx::ForceWithVirial forceWithVirial(useSeparateForceWithVirialBuffer ?
740 fr->forceBufferForDirectVirialContributions : force.unpaddedArrayRef(),
741 stepWork.computeVirial);
743 if (useSeparateForceWithVirialBuffer)
745 /* TODO: update comment
746 * We only compute forces on local atoms. Note that vsites can
747 * spread to non-local atoms, but that part of the buffer is
748 * cleared separately in the vsite spreading code.
750 clear_rvecs_omp(forceWithVirial.force_.size(), as_rvec_array(forceWithVirial.force_.data()));
753 if (inputrec.bPull && pull_have_constraint(pull_work))
755 clear_pull_forces(pull_work);
758 wallcycle_sub_stop(wcycle, ewcsCLEAR_FORCE_BUFFER);
760 return ForceOutputs(forceWithShiftForces, forceWithVirial);
764 /*! \brief Set up flags that have the lifetime of the domain indicating what type of work is there to compute.
767 setupDomainLifetimeWorkload(DomainLifetimeWorkload *domainWork,
768 const t_inputrec &inputrec,
769 const t_forcerec &fr,
770 const pull_t *pull_work,
774 const t_mdatoms &mdatoms,
775 const StepWorkload &stepWork)
777 // Note that haveSpecialForces is constant over the whole run
778 domainWork->haveSpecialForces = haveSpecialForces(inputrec, *fr.forceProviders, pull_work, stepWork.computeForces, ed);
779 domainWork->haveCpuBondedWork = haveCpuBondeds(fr);
780 domainWork->haveGpuBondedWork = ((fr.gpuBonded != nullptr) && fr.gpuBonded->haveInteractions());
781 domainWork->haveRestraintsWork = havePositionRestraints(idef, fcd);
782 domainWork->haveCpuListedForceWork = haveCpuListedForces(fr, idef, fcd);
783 // Note that haveFreeEnergyWork is constant over the whole run
784 domainWork->haveFreeEnergyWork = (fr.efep != efepNO && mdatoms.nPerturbed != 0);
787 /*! \brief Set up force flag stuct from the force bitmask.
789 * \param[out] flags Force schedule flags
790 * \param[in] legacyFlags Force bitmask flags used to construct the new flags
791 * \param[in] isNonbondedOn Global override, if false forces to turn off all nonbonded calculation.
794 setupStepWorkload(StepWorkload *flags,
795 const int legacyFlags,
796 const bool isNonbondedOn)
798 flags->stateChanged = ((legacyFlags & GMX_FORCE_STATECHANGED) != 0);
799 flags->haveDynamicBox = ((legacyFlags & GMX_FORCE_DYNAMICBOX) != 0);
800 flags->doNeighborSearch = ((legacyFlags & GMX_FORCE_NS) != 0);
801 flags->computeVirial = ((legacyFlags & GMX_FORCE_VIRIAL) != 0);
802 flags->computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0);
803 flags->computeForces = ((legacyFlags & GMX_FORCE_FORCES) != 0);
804 flags->computeListedForces = ((legacyFlags & GMX_FORCE_LISTED) != 0);
805 flags->computeNonbondedForces = ((legacyFlags & GMX_FORCE_NONBONDED) != 0) && isNonbondedOn;
806 flags->computeDhdl = ((legacyFlags & GMX_FORCE_DHDL) != 0);
810 /* \brief Launch end-of-step GPU tasks: buffer clearing and rolling pruning.
812 * TODO: eliminate the \p useGpuNonbonded and \p useGpuNonbonded when these are
813 * incorporated in DomainLifetimeWorkload.
816 launchGpuEndOfStepTasks(nonbonded_verlet_t *nbv,
817 gmx::GpuBonded *gpuBonded,
819 gmx_enerdata_t *enerd,
820 const gmx::MdrunScheduleWorkload &runScheduleWork,
821 bool useGpuNonbonded,
824 gmx_wallcycle_t wcycle)
828 /* Launch pruning before buffer clearing because the API overhead of the
829 * clear kernel launches can leave the GPU idle while it could be running
832 if (nbv->isDynamicPruningStepGpu(step))
834 nbv->dispatchPruneKernelGpu(step);
837 /* now clear the GPU outputs while we finish the step on the CPU */
838 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
839 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
840 Nbnxm::gpu_clear_outputs(nbv->gpu_nbv, runScheduleWork.stepWork.computeVirial);
841 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
842 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
847 pme_gpu_reinit_computation(pmedata, wcycle);
850 if (runScheduleWork.domainWork.haveGpuBondedWork && runScheduleWork.stepWork.computeEnergy)
852 // in principle this should be included in the DD balancing region,
853 // but generally it is infrequent so we'll omit it for the sake of
855 gpuBonded->waitAccumulateEnergyTerms(enerd);
857 gpuBonded->clearEnergies();
862 void do_force(FILE *fplog,
864 const gmx_multisim_t *ms,
865 const t_inputrec *inputrec,
867 gmx_enfrot *enforcedRotation,
868 gmx::ImdSession *imdSession,
872 gmx_wallcycle_t wcycle,
873 const gmx_localtop_t *top,
875 gmx::ArrayRefWithPadding<gmx::RVec> x,
877 gmx::ArrayRefWithPadding<gmx::RVec> force,
879 const t_mdatoms *mdatoms,
880 gmx_enerdata_t *enerd,
882 gmx::ArrayRef<real> lambda,
885 gmx::MdrunScheduleWorkload *runScheduleWork,
886 const gmx_vsite_t *vsite,
891 const DDBalanceRegionHandler &ddBalanceRegionHandler)
895 gmx_bool bFillGrid, bCalcCGCM;
896 gmx_bool bUseGPU, bUseOrEmulGPU;
897 nonbonded_verlet_t *nbv = fr->nbv.get();
898 interaction_const_t *ic = fr->ic;
900 // TODO remove the code below when the legacy flags are not in use anymore
901 /* modify force flag if not doing nonbonded */
904 legacyFlags &= ~GMX_FORCE_NONBONDED;
906 setupStepWorkload(&runScheduleWork->stepWork, legacyFlags, fr->bNonbonded);
908 const gmx::StepWorkload &stepWork = runScheduleWork->stepWork;
910 bFillGrid = (stepWork.doNeighborSearch && stepWork.stateChanged);
911 bCalcCGCM = (bFillGrid && !DOMAINDECOMP(cr));
912 bUseGPU = fr->nbv->useGpu();
913 bUseOrEmulGPU = bUseGPU || fr->nbv->emulateGpu();
915 const auto pmeRunMode = fr->pmedata ? pme_run_mode(fr->pmedata) : PmeRunMode::CPU;
916 // TODO slim this conditional down - inputrec and duty checks should mean the same in proper code!
917 const bool useGpuPme = EEL_PME(fr->ic->eeltype) && thisRankHasDuty(cr, DUTY_PME) &&
918 ((pmeRunMode == PmeRunMode::GPU) || (pmeRunMode == PmeRunMode::Mixed));
919 const int pmeFlags = GMX_PME_SPREAD | GMX_PME_SOLVE |
920 (stepWork.computeVirial ? GMX_PME_CALC_ENER_VIR : 0) |
921 (stepWork.computeEnergy ? GMX_PME_CALC_ENER_VIR : 0) |
922 (stepWork.computeForces ? GMX_PME_CALC_F : 0);
924 // Switches on whether to use GPU for position and force buffer operations
925 // TODO consider all possible combinations of triggers, and how to combine optimally in each case.
926 const BufferOpsUseGpu useGpuXBufOps = (c_enableGpuBufOps && bUseGPU && (GMX_GPU == GMX_GPU_CUDA)) ?
927 BufferOpsUseGpu::True : BufferOpsUseGpu::False;;
928 // GPU Force buffer ops are disabled on virial steps, because the virial calc is not yet ported to GPU
929 const BufferOpsUseGpu useGpuFBufOps = (c_enableGpuBufOps && bUseGPU && (GMX_GPU == GMX_GPU_CUDA))
930 && !(stepWork.computeVirial || stepWork.computeEnergy) ?
931 BufferOpsUseGpu::True : BufferOpsUseGpu::False;
932 // TODO: move / add this flag to the internal PME GPU data structures
933 const bool useGpuPmeFReduction = (useGpuFBufOps == BufferOpsUseGpu::True) &&
934 thisRankHasDuty(cr, DUTY_PME) && useGpuPme; // only supported if this rank is perfoming PME on the GPU
936 /* At a search step we need to start the first balancing region
937 * somewhere early inside the step after communication during domain
938 * decomposition (and not during the previous step as usual).
940 if (stepWork.doNeighborSearch)
942 ddBalanceRegionHandler.openBeforeForceComputationCpu(DdAllowBalanceRegionReopen::yes);
946 const int homenr = mdatoms->homenr;
948 clear_mat(vir_force);
950 if (stepWork.stateChanged)
952 if (inputrecNeedMutot(inputrec))
954 /* Calculate total (local) dipole moment in a temporary common array.
955 * This makes it possible to sum them over nodes faster.
957 calc_mu(start, homenr,
958 x.unpaddedArrayRef(), mdatoms->chargeA, mdatoms->chargeB, mdatoms->nChargePerturbed,
963 if (fr->ePBC != epbcNONE)
965 /* Compute shift vectors every step,
966 * because of pressure coupling or box deformation!
968 if (stepWork.haveDynamicBox && stepWork.stateChanged)
970 calc_shifts(box, fr->shift_vec);
975 put_atoms_in_box_omp(fr->ePBC, box, x.unpaddedArrayRef().subArray(0, homenr), gmx_omp_nthreads_get(emntDefault));
976 inc_nrnb(nrnb, eNR_SHIFTX, homenr);
978 else if (EI_ENERGY_MINIMIZATION(inputrec->eI) && graph)
980 unshift_self(graph, box, as_rvec_array(x.unpaddedArrayRef().data()));
984 nbnxn_atomdata_copy_shiftvec(stepWork.haveDynamicBox,
985 fr->shift_vec, nbv->nbat.get());
988 if (!thisRankHasDuty(cr, DUTY_PME))
990 /* Send particle coordinates to the pme nodes.
991 * Since this is only implemented for domain decomposition
992 * and domain decomposition does not use the graph,
993 * we do not need to worry about shifting.
995 gmx_pme_send_coordinates(cr, box, as_rvec_array(x.unpaddedArrayRef().data()),
996 lambda[efptCOUL], lambda[efptVDW],
997 (stepWork.computeVirial || stepWork.computeEnergy),
1000 #endif /* GMX_MPI */
1004 launchPmeGpuSpread(fr->pmedata, box, as_rvec_array(x.unpaddedArrayRef().data()), stepWork, pmeFlags, useGpuPmeFReduction, wcycle);
1007 /* do gridding for pair search */
1008 if (stepWork.doNeighborSearch)
1010 if (graph && stepWork.stateChanged)
1012 /* Calculate intramolecular shift vectors to make molecules whole */
1013 mk_mshift(fplog, graph, fr->ePBC, box, as_rvec_array(x.unpaddedArrayRef().data()));
1017 // - vzero is constant, do we need to pass it?
1018 // - box_diag should be passed directly to nbnxn_put_on_grid
1024 box_diag[XX] = box[XX][XX];
1025 box_diag[YY] = box[YY][YY];
1026 box_diag[ZZ] = box[ZZ][ZZ];
1028 wallcycle_start(wcycle, ewcNS);
1029 if (!DOMAINDECOMP(cr))
1031 wallcycle_sub_start(wcycle, ewcsNBS_GRID_LOCAL);
1032 nbnxn_put_on_grid(nbv, box,
1034 nullptr, 0, mdatoms->homenr, -1,
1035 fr->cginfo, x.unpaddedArrayRef(),
1037 wallcycle_sub_stop(wcycle, ewcsNBS_GRID_LOCAL);
1041 wallcycle_sub_start(wcycle, ewcsNBS_GRID_NONLOCAL);
1042 nbnxn_put_on_grid_nonlocal(nbv, domdec_zones(cr->dd),
1043 fr->cginfo, x.unpaddedArrayRef());
1044 wallcycle_sub_stop(wcycle, ewcsNBS_GRID_NONLOCAL);
1047 nbv->setAtomProperties(*mdatoms, fr->cginfo);
1049 wallcycle_stop(wcycle, ewcNS);
1051 /* initialize the GPU nbnxm atom data and bonded data structures */
1054 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
1056 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1057 Nbnxm::gpu_init_atomdata(nbv->gpu_nbv, nbv->nbat.get());
1058 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1062 /* Now we put all atoms on the grid, we can assign bonded
1063 * interactions to the GPU, where the grid order is
1064 * needed. Also the xq, f and fshift device buffers have
1065 * been reallocated if needed, so the bonded code can
1066 * learn about them. */
1067 // TODO the xq, f, and fshift buffers are now shared
1068 // resources, so they should be maintained by a
1069 // higher-level object than the nb module.
1070 fr->gpuBonded->updateInteractionListsAndDeviceBuffers(nbv->getGridIndices(),
1072 Nbnxm::gpu_get_xq(nbv->gpu_nbv),
1073 Nbnxm::gpu_get_f(nbv->gpu_nbv),
1074 Nbnxm::gpu_get_fshift(nbv->gpu_nbv));
1076 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1080 if (stepWork.doNeighborSearch)
1082 // Need to run after the GPU-offload bonded interaction lists
1083 // are set up to be able to determine whether there is bonded work.
1084 setupDomainLifetimeWorkload(&runScheduleWork->domainWork,
1095 const gmx::DomainLifetimeWorkload &domainWork = runScheduleWork->domainWork;
1097 /* do local pair search */
1098 if (stepWork.doNeighborSearch)
1100 // TODO: fuse this branch with the above stepWork.doNeighborSearch block
1101 wallcycle_start_nocount(wcycle, ewcNS);
1102 wallcycle_sub_start(wcycle, ewcsNBS_SEARCH_LOCAL);
1103 /* Note that with a GPU the launch overhead of the list transfer is not timed separately */
1104 nbv->constructPairlist(Nbnxm::InteractionLocality::Local,
1105 &top->excls, step, nrnb);
1107 nbv->setupGpuShortRangeWork(fr->gpuBonded, Nbnxm::InteractionLocality::Local);
1109 wallcycle_sub_stop(wcycle, ewcsNBS_SEARCH_LOCAL);
1110 wallcycle_stop(wcycle, ewcNS);
1112 if (useGpuXBufOps == BufferOpsUseGpu::True)
1114 nbv->atomdata_init_copy_x_to_nbat_x_gpu();
1116 // For force buffer ops, we use the below conditon rather than
1117 // useGpuFBufOps to ensure that init is performed even if this
1118 // NS step is also a virial step (on which f buf ops are deactivated).
1119 if (c_enableGpuBufOps && bUseGPU && (GMX_GPU == GMX_GPU_CUDA))
1121 nbv->atomdata_init_add_nbat_f_to_f_gpu();
1124 else if (!EI_TPI(inputrec->eI))
1126 if (useGpuXBufOps == BufferOpsUseGpu::True)
1128 // The condition here was (pme != nullptr && pme_gpu_get_device_x(fr->pmedata) != nullptr)
1131 nbv->copyCoordinatesToGpu(Nbnxm::AtomLocality::Local, false,
1132 x.unpaddedArrayRef());
1134 nbv->convertCoordinatesGpu(Nbnxm::AtomLocality::Local, false,
1135 useGpuPme ? pme_gpu_get_device_x(fr->pmedata) : nbv->getDeviceCoordinates());
1139 nbv->convertCoordinates(Nbnxm::AtomLocality::Local, false,
1140 x.unpaddedArrayRef());
1146 ddBalanceRegionHandler.openBeforeForceComputationGpu();
1148 wallcycle_start(wcycle, ewcLAUNCH_GPU);
1150 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1151 Nbnxm::gpu_upload_shiftvec(nbv->gpu_nbv, nbv->nbat.get());
1152 if (stepWork.doNeighborSearch || (useGpuXBufOps == BufferOpsUseGpu::False))
1154 Nbnxm::gpu_copy_xq_to_gpu(nbv->gpu_nbv, nbv->nbat.get(),
1155 Nbnxm::AtomLocality::Local);
1157 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1158 // with X buffer ops offloaded to the GPU on all but the search steps
1160 // bonded work not split into separate local and non-local, so with DD
1161 // we can only launch the kernel after non-local coordinates have been received.
1162 if (domainWork.haveGpuBondedWork && !havePPDomainDecomposition(cr))
1164 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_BONDED);
1165 fr->gpuBonded->launchKernel(fr, stepWork, box);
1166 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_BONDED);
1169 /* launch local nonbonded work on GPU */
1170 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1171 do_nb_verlet(fr, ic, enerd, stepWork, Nbnxm::InteractionLocality::Local, enbvClearFNo,
1172 step, nrnb, wcycle);
1173 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1174 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1179 // In PME GPU and mixed mode we launch FFT / gather after the
1180 // X copy/transform to allow overlap as well as after the GPU NB
1181 // launch to avoid FFT launch overhead hijacking the CPU and delaying
1182 // the nonbonded kernel.
1183 launchPmeGpuFftAndGather(fr->pmedata, wcycle);
1186 // TODO Update this comment when introducing SimulationWorkload
1188 // The conditions for gpuHaloExchange e.g. using GPU buffer
1189 // operations were checked before construction, so here we can
1190 // just use it and assert upon any conditions.
1191 gmx::GpuHaloExchange *gpuHaloExchange = (havePPDomainDecomposition(cr) ? cr->dd->gpuHaloExchange.get() : nullptr);
1192 const bool ddUsesGpuDirectCommunication = (gpuHaloExchange != nullptr);
1193 GMX_ASSERT(!ddUsesGpuDirectCommunication || (useGpuXBufOps == BufferOpsUseGpu::True),
1194 "Must use coordinate buffer ops with GPU halo exchange");
1196 /* Communicate coordinates and sum dipole if necessary +
1197 do non-local pair search */
1198 if (havePPDomainDecomposition(cr))
1200 if (stepWork.doNeighborSearch)
1202 // TODO: fuse this branch with the above large stepWork.doNeighborSearch block
1203 wallcycle_start_nocount(wcycle, ewcNS);
1204 wallcycle_sub_start(wcycle, ewcsNBS_SEARCH_NONLOCAL);
1205 /* Note that with a GPU the launch overhead of the list transfer is not timed separately */
1206 nbv->constructPairlist(Nbnxm::InteractionLocality::NonLocal,
1207 &top->excls, step, nrnb);
1209 nbv->setupGpuShortRangeWork(fr->gpuBonded, Nbnxm::InteractionLocality::NonLocal);
1210 wallcycle_sub_stop(wcycle, ewcsNBS_SEARCH_NONLOCAL);
1211 wallcycle_stop(wcycle, ewcNS);
1212 if (ddUsesGpuDirectCommunication)
1214 rvec* d_x = static_cast<rvec *> (nbv->get_gpu_xrvec());
1215 rvec* d_f = static_cast<rvec *> (nbv->get_gpu_frvec());
1216 gpuHaloExchange->reinitHalo(d_x, d_f);
1221 if (ddUsesGpuDirectCommunication)
1223 // The following must be called after local setCoordinates (which records an event
1224 // when the coordinate data has been copied to the device).
1225 gpuHaloExchange->communicateHaloCoordinates(box);
1227 if (domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork)
1229 //non-local part of coordinate buffer must be copied back to host for CPU work
1230 nbv->launch_copy_x_from_gpu(as_rvec_array(x.unpaddedArrayRef().data()), Nbnxm::AtomLocality::NonLocal);
1235 dd_move_x(cr->dd, box, x.unpaddedArrayRef(), wcycle);
1238 if (useGpuXBufOps == BufferOpsUseGpu::True)
1240 // The condition here was (pme != nullptr && pme_gpu_get_device_x(fr->pmedata) != nullptr)
1241 if (!useGpuPme && !ddUsesGpuDirectCommunication)
1243 nbv->copyCoordinatesToGpu(Nbnxm::AtomLocality::NonLocal, false,
1244 x.unpaddedArrayRef());
1246 nbv->convertCoordinatesGpu(Nbnxm::AtomLocality::NonLocal, false,
1247 useGpuPme ? pme_gpu_get_device_x(fr->pmedata) : nbv->getDeviceCoordinates());
1251 nbv->convertCoordinates(Nbnxm::AtomLocality::NonLocal, false,
1252 x.unpaddedArrayRef());
1259 wallcycle_start(wcycle, ewcLAUNCH_GPU);
1261 if (stepWork.doNeighborSearch || (useGpuXBufOps == BufferOpsUseGpu::False))
1263 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1264 Nbnxm::gpu_copy_xq_to_gpu(nbv->gpu_nbv, nbv->nbat.get(),
1265 Nbnxm::AtomLocality::NonLocal);
1266 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1269 if (domainWork.haveGpuBondedWork)
1271 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_BONDED);
1272 fr->gpuBonded->launchKernel(fr, stepWork, box);
1273 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_BONDED);
1276 /* launch non-local nonbonded tasks on GPU */
1277 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1278 do_nb_verlet(fr, ic, enerd, stepWork, Nbnxm::InteractionLocality::NonLocal, enbvClearFNo,
1279 step, nrnb, wcycle);
1280 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1282 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1288 /* launch D2H copy-back F */
1289 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
1290 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1292 bool copyBackNbForce = (useGpuFBufOps == BufferOpsUseGpu::False);
1294 if (havePPDomainDecomposition(cr))
1296 Nbnxm::gpu_launch_cpyback(nbv->gpu_nbv, nbv->nbat.get(),
1297 stepWork, Nbnxm::AtomLocality::NonLocal, copyBackNbForce);
1299 Nbnxm::gpu_launch_cpyback(nbv->gpu_nbv, nbv->nbat.get(),
1300 stepWork, Nbnxm::AtomLocality::Local, copyBackNbForce);
1301 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
1303 if (domainWork.haveGpuBondedWork && stepWork.computeEnergy)
1305 fr->gpuBonded->launchEnergyTransfer();
1307 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
1310 if (stepWork.stateChanged && inputrecNeedMutot(inputrec))
1314 gmx_sumd(2*DIM, mu, cr);
1316 ddBalanceRegionHandler.reopenRegionCpu();
1319 for (i = 0; i < 2; i++)
1321 for (j = 0; j < DIM; j++)
1323 fr->mu_tot[i][j] = mu[i*DIM + j];
1327 if (mdatoms->nChargePerturbed == 0)
1329 copy_rvec(fr->mu_tot[0], mu_tot);
1333 for (j = 0; j < DIM; j++)
1336 (1.0 - lambda[efptCOUL])*fr->mu_tot[0][j] +
1337 lambda[efptCOUL]*fr->mu_tot[1][j];
1341 /* Reset energies */
1342 reset_enerdata(enerd);
1343 /* Clear the shift forces */
1344 // TODO: This should be linked to the shift force buffer in use, or cleared before use instead
1345 for (gmx::RVec &elem : fr->shiftForces)
1347 elem = { 0.0_real, 0.0_real, 0.0_real };
1350 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME))
1352 wallcycle_start(wcycle, ewcPPDURINGPME);
1353 dd_force_flop_start(cr->dd, nrnb);
1358 wallcycle_start(wcycle, ewcROT);
1359 do_rotation(cr, enforcedRotation, box, as_rvec_array(x.unpaddedArrayRef().data()), t, step, stepWork.doNeighborSearch);
1360 wallcycle_stop(wcycle, ewcROT);
1363 /* Start the force cycle counter.
1364 * Note that a different counter is used for dynamic load balancing.
1366 wallcycle_start(wcycle, ewcFORCE);
1368 // Set up and clear force outputs.
1369 // We use std::move to keep the compiler happy, it has no effect.
1370 ForceOutputs forceOut = setupForceOutputs(fr, pull_work, *inputrec, std::move(force), stepWork, wcycle);
1372 /* We calculate the non-bonded forces, when done on the CPU, here.
1373 * We do this before calling do_force_lowlevel, because in that
1374 * function, the listed forces are calculated before PME, which
1375 * does communication. With this order, non-bonded and listed
1376 * force calculation imbalance can be balanced out by the domain
1377 * decomposition load balancing.
1382 do_nb_verlet(fr, ic, enerd, stepWork, Nbnxm::InteractionLocality::Local, enbvClearFYes,
1383 step, nrnb, wcycle);
1386 if (fr->efep != efepNO)
1388 /* Calculate the local and non-local free energy interactions here.
1389 * Happens here on the CPU both with and without GPU.
1391 nbv->dispatchFreeEnergyKernel(Nbnxm::InteractionLocality::Local,
1392 fr, as_rvec_array(x.unpaddedArrayRef().data()), &forceOut.forceWithShiftForces(), *mdatoms,
1393 inputrec->fepvals, lambda.data(),
1394 enerd, stepWork, nrnb);
1396 if (havePPDomainDecomposition(cr))
1398 nbv->dispatchFreeEnergyKernel(Nbnxm::InteractionLocality::NonLocal,
1399 fr, as_rvec_array(x.unpaddedArrayRef().data()), &forceOut.forceWithShiftForces(), *mdatoms,
1400 inputrec->fepvals, lambda.data(),
1401 enerd, stepWork, nrnb);
1407 if (havePPDomainDecomposition(cr))
1409 do_nb_verlet(fr, ic, enerd, stepWork, Nbnxm::InteractionLocality::NonLocal, enbvClearFNo,
1410 step, nrnb, wcycle);
1413 if (stepWork.computeForces)
1415 /* Add all the non-bonded force to the normal force array.
1416 * This can be split into a local and a non-local part when overlapping
1417 * communication with calculation with domain decomposition.
1419 wallcycle_stop(wcycle, ewcFORCE);
1420 nbv->atomdata_add_nbat_f_to_f(Nbnxm::AtomLocality::All, forceOut.forceWithShiftForces().force());
1421 wallcycle_start_nocount(wcycle, ewcFORCE);
1424 /* If there are multiple fshift output buffers we need to reduce them */
1425 if (stepWork.computeVirial)
1427 /* This is not in a subcounter because it takes a
1428 negligible and constant-sized amount of time */
1429 nbnxn_atomdata_add_nbat_fshift_to_fshift(*nbv->nbat,
1430 forceOut.forceWithShiftForces().shiftForces());
1434 /* update QMMMrec, if necessary */
1437 update_QMMMrec(cr, fr, as_rvec_array(x.unpaddedArrayRef().data()), mdatoms, box);
1440 // TODO Force flags should include haveFreeEnergyWork for this domain
1441 if (ddUsesGpuDirectCommunication &&
1442 (domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork))
1444 /* Wait for non-local coordinate data to be copied from device */
1445 nbv->wait_nonlocal_x_copy_D2H_done();
1447 /* Compute the bonded and non-bonded energies and optionally forces */
1448 do_force_lowlevel(fr, inputrec, &(top->idef),
1449 cr, ms, nrnb, wcycle, mdatoms,
1450 x, hist, &forceOut, enerd, fcd,
1451 box, lambda.data(), graph, fr->mu_tot,
1453 ddBalanceRegionHandler);
1455 wallcycle_stop(wcycle, ewcFORCE);
1457 computeSpecialForces(fplog, cr, inputrec, awh, enforcedRotation,
1458 imdSession, pull_work, step, t, wcycle,
1459 fr->forceProviders, box, x.unpaddedArrayRef(), mdatoms, lambda.data(),
1460 stepWork, &forceOut.forceWithVirial(), enerd,
1461 ed, stepWork.doNeighborSearch);
1464 // Will store the amount of cycles spent waiting for the GPU that
1465 // will be later used in the DLB accounting.
1466 float cycles_wait_gpu = 0;
1469 auto &forceWithShiftForces = forceOut.forceWithShiftForces();
1471 /* wait for non-local forces (or calculate in emulation mode) */
1472 if (havePPDomainDecomposition(cr))
1476 cycles_wait_gpu += Nbnxm::gpu_wait_finish_task(nbv->gpu_nbv,
1477 stepWork, Nbnxm::AtomLocality::NonLocal,
1478 enerd->grpp.ener[egLJSR].data(),
1479 enerd->grpp.ener[egCOULSR].data(),
1480 forceWithShiftForces.shiftForces(),
1485 wallcycle_start_nocount(wcycle, ewcFORCE);
1486 do_nb_verlet(fr, ic, enerd, stepWork, Nbnxm::InteractionLocality::NonLocal, enbvClearFYes,
1487 step, nrnb, wcycle);
1488 wallcycle_stop(wcycle, ewcFORCE);
1491 if (useGpuFBufOps == BufferOpsUseGpu::True)
1493 // TODO: move this into DomainLifetimeWorkload, including the second part of the condition
1494 // The bonded and free energy CPU tasks can have non-local force contributions
1495 // which are a dependency for the GPU force reduction.
1496 bool haveNonLocalForceContribInCpuBuffer = domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork;
1498 rvec *f = as_rvec_array(forceWithShiftForces.force().data());
1499 if (haveNonLocalForceContribInCpuBuffer)
1501 nbv->launch_copy_f_to_gpu(f, Nbnxm::AtomLocality::NonLocal);
1503 nbv->atomdata_add_nbat_f_to_f_gpu(Nbnxm::AtomLocality::NonLocal,
1504 nbv->getDeviceForces(),
1505 pme_gpu_get_device_f(fr->pmedata),
1506 pme_gpu_get_f_ready_synchronizer(fr->pmedata),
1507 useGpuPmeFReduction, haveNonLocalForceContribInCpuBuffer);
1508 nbv->launch_copy_f_from_gpu(f, Nbnxm::AtomLocality::NonLocal);
1512 nbv->atomdata_add_nbat_f_to_f(Nbnxm::AtomLocality::NonLocal,
1513 forceWithShiftForces.force());
1517 if (fr->nbv->emulateGpu() && stepWork.computeVirial)
1519 nbnxn_atomdata_add_nbat_fshift_to_fshift(*nbv->nbat,
1520 forceWithShiftForces.shiftForces());
1525 const bool useGpuForcesHaloExchange = ddUsesGpuDirectCommunication && (useGpuFBufOps == BufferOpsUseGpu::True);
1526 const bool useCpuPmeFReduction = thisRankHasDuty(cr, DUTY_PME) && !useGpuPmeFReduction;
1527 // TODO: move this into DomainLifetimeWorkload, including the second part of the condition
1528 const bool haveCpuLocalForces = (domainWork.haveSpecialForces || domainWork.haveCpuListedForceWork || useCpuPmeFReduction ||
1529 (fr->efep != efepNO));
1531 if (havePPDomainDecomposition(cr))
1533 /* We are done with the CPU compute.
1534 * We will now communicate the non-local forces.
1535 * If we use a GPU this will overlap with GPU work, so in that case
1536 * we do not close the DD force balancing region here.
1538 ddBalanceRegionHandler.closeAfterForceComputationCpu();
1540 if (stepWork.computeForces)
1542 gmx::ArrayRef<gmx::RVec> force = forceOut.forceWithShiftForces().force();
1543 rvec *f = as_rvec_array(force.data());
1545 if (useGpuForcesHaloExchange)
1547 if (haveCpuLocalForces)
1549 nbv->launch_copy_f_to_gpu(f, Nbnxm::AtomLocality::Local);
1551 bool accumulateHaloForces = haveCpuLocalForces;
1552 gpuHaloExchange->communicateHaloForces(accumulateHaloForces);
1556 if (useGpuFBufOps == BufferOpsUseGpu::True)
1558 nbv->wait_for_gpu_force_reduction(Nbnxm::AtomLocality::NonLocal);
1560 dd_move_f(cr->dd, &forceOut.forceWithShiftForces(), wcycle);
1566 // With both nonbonded and PME offloaded a GPU on the same rank, we use
1567 // an alternating wait/reduction scheme.
1568 bool alternateGpuWait = (!c_disableAlternatingWait && useGpuPme && bUseGPU && !DOMAINDECOMP(cr) &&
1569 (useGpuFBufOps == BufferOpsUseGpu::False));
1570 if (alternateGpuWait)
1572 alternatePmeNbGpuWaitReduce(fr->nbv.get(), fr->pmedata, &forceOut, enerd,
1573 stepWork, pmeFlags, wcycle);
1576 if (!alternateGpuWait && useGpuPme)
1578 pme_gpu_wait_and_reduce(fr->pmedata, pmeFlags, wcycle, &forceOut.forceWithVirial(), enerd);
1581 /* Wait for local GPU NB outputs on the non-alternating wait path */
1582 if (!alternateGpuWait && bUseGPU)
1584 /* Measured overhead on CUDA and OpenCL with(out) GPU sharing
1585 * is between 0.5 and 1.5 Mcycles. So 2 MCycles is an overestimate,
1586 * but even with a step of 0.1 ms the difference is less than 1%
1589 const float gpuWaitApiOverheadMargin = 2e6F; /* cycles */
1590 const float waitCycles =
1591 Nbnxm::gpu_wait_finish_task(nbv->gpu_nbv,
1592 stepWork, Nbnxm::AtomLocality::Local,
1593 enerd->grpp.ener[egLJSR].data(),
1594 enerd->grpp.ener[egCOULSR].data(),
1595 forceOut.forceWithShiftForces().shiftForces(),
1598 if (ddBalanceRegionHandler.useBalancingRegion())
1600 DdBalanceRegionWaitedForGpu waitedForGpu = DdBalanceRegionWaitedForGpu::yes;
1601 if (stepWork.computeForces && waitCycles <= gpuWaitApiOverheadMargin)
1603 /* We measured few cycles, it could be that the kernel
1604 * and transfer finished earlier and there was no actual
1605 * wait time, only API call overhead.
1606 * Then the actual time could be anywhere between 0 and
1607 * cycles_wait_est. We will use half of cycles_wait_est.
1609 waitedForGpu = DdBalanceRegionWaitedForGpu::no;
1611 ddBalanceRegionHandler.closeAfterForceComputationGpu(cycles_wait_gpu, waitedForGpu);
1615 if (fr->nbv->emulateGpu())
1617 // NOTE: emulation kernel is not included in the balancing region,
1618 // but emulation mode does not target performance anyway
1619 wallcycle_start_nocount(wcycle, ewcFORCE);
1620 do_nb_verlet(fr, ic, enerd, stepWork, Nbnxm::InteractionLocality::Local,
1621 DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes,
1622 step, nrnb, wcycle);
1623 wallcycle_stop(wcycle, ewcFORCE);
1626 /* Do the nonbonded GPU (or emulation) force buffer reduction
1627 * on the non-alternating path. */
1628 if (bUseOrEmulGPU && !alternateGpuWait)
1630 gmx::ArrayRef<gmx::RVec> forceWithShift = forceOut.forceWithShiftForces().force();
1632 if (useGpuFBufOps == BufferOpsUseGpu::True)
1634 // Flag to specify whether the CPU force buffer has contributions to
1635 // local atoms. This depends on whether there are CPU-based force tasks
1636 // or when DD is active the halo exchange has resulted in contributions
1637 // from the non-local part.
1638 const bool haveLocalForceContribInCpuBuffer = (haveCpuLocalForces || havePPDomainDecomposition(cr));
1640 // TODO: move these steps as early as possible:
1641 // - CPU f H2D should be as soon as all CPU-side forces are done
1642 // - wait for force reduction does not need to block host (at least not here, it's sufficient to wait
1643 // before the next CPU task that consumes the forces: vsite spread or update)
1644 // - copy is not perfomed if GPU force halo exchange is active, because it would overwrite the result
1645 // of the halo exchange. In that case the copy is instead performed above, before the exchange.
1646 // These should be unified.
1647 rvec *f = as_rvec_array(forceWithShift.data());
1648 if (haveLocalForceContribInCpuBuffer && !useGpuForcesHaloExchange)
1650 nbv->launch_copy_f_to_gpu(f, Nbnxm::AtomLocality::Local);
1652 if (useGpuForcesHaloExchange)
1654 // Add a stream synchronization to satisfy a dependency
1655 // for the local buffer ops on the result of GPU halo
1656 // exchange, which operates in the non-local stream and
1657 // writes to to local parf og the force buffer.
1658 // TODO improve this through use of an event - see Redmine #3093
1659 nbv->stream_local_wait_for_nonlocal();
1661 nbv->atomdata_add_nbat_f_to_f_gpu(Nbnxm::AtomLocality::Local,
1662 nbv->getDeviceForces(),
1663 pme_gpu_get_device_f(fr->pmedata),
1664 pme_gpu_get_f_ready_synchronizer(fr->pmedata),
1665 useGpuPmeFReduction, haveLocalForceContribInCpuBuffer);
1666 nbv->launch_copy_f_from_gpu(f, Nbnxm::AtomLocality::Local);
1667 nbv->wait_for_gpu_force_reduction(Nbnxm::AtomLocality::Local);
1671 nbv->atomdata_add_nbat_f_to_f(Nbnxm::AtomLocality::Local, forceWithShift);
1676 launchGpuEndOfStepTasks(nbv, fr->gpuBonded, fr->pmedata, enerd,
1682 if (DOMAINDECOMP(cr))
1684 dd_force_flop_stop(cr->dd, nrnb);
1687 if (stepWork.computeForces)
1689 rvec *f = as_rvec_array(forceOut.forceWithShiftForces().force().data());
1691 /* If we have NoVirSum forces, but we do not calculate the virial,
1692 * we sum fr->f_novirsum=forceOut.f later.
1694 if (vsite && !(fr->haveDirectVirialContributions && !stepWork.computeVirial))
1696 rvec *fshift = as_rvec_array(forceOut.forceWithShiftForces().shiftForces().data());
1697 spread_vsite_f(vsite, as_rvec_array(x.unpaddedArrayRef().data()), f, fshift, FALSE, nullptr, nrnb,
1698 &top->idef, fr->ePBC, fr->bMolPBC, graph, box, cr, wcycle);
1701 if (stepWork.computeVirial)
1703 /* Calculation of the virial must be done after vsites! */
1704 calc_virial(0, mdatoms->homenr, as_rvec_array(x.unpaddedArrayRef().data()),
1705 forceOut.forceWithShiftForces(),
1706 vir_force, graph, box, nrnb, fr, inputrec->ePBC);
1710 if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME))
1712 /* In case of node-splitting, the PP nodes receive the long-range
1713 * forces, virial and energy from the PME nodes here.
1715 pme_receive_force_ener(cr, &forceOut.forceWithVirial(), enerd, wcycle);
1718 if (stepWork.computeForces)
1720 post_process_forces(cr, step, nrnb, wcycle,
1721 top, box, as_rvec_array(x.unpaddedArrayRef().data()), &forceOut,
1722 vir_force, mdatoms, graph, fr, vsite,
1726 if (stepWork.computeEnergy)
1728 /* Sum the potential energy terms from group contributions */
1729 sum_epot(&(enerd->grpp), enerd->term);
1731 if (!EI_TPI(inputrec->eI))
1733 checkPotentialEnergyValidity(step, *enerd, *inputrec);
1737 /* In case we don't have constraints and are using GPUs, the next balancing
1738 * region starts here.
1739 * Some "special" work at the end of do_force_cuts?, such as vsite spread,
1740 * virial calculation and COM pulling, is not thus not included in
1741 * the balance timing, which is ok as most tasks do communication.
1743 ddBalanceRegionHandler.openBeforeForceComputationCpu(DdAllowBalanceRegionReopen::no);