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39 * \brief Implements the MD runner routine calling all integrators.
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \ingroup module_mdrun
59 #include "gromacs/commandline/filenm.h"
60 #include "gromacs/domdec/builder.h"
61 #include "gromacs/domdec/domdec.h"
62 #include "gromacs/domdec/domdec_struct.h"
63 #include "gromacs/domdec/gpuhaloexchange.h"
64 #include "gromacs/domdec/localatomsetmanager.h"
65 #include "gromacs/domdec/makebondedlinks.h"
66 #include "gromacs/domdec/partition.h"
67 #include "gromacs/domdec/reversetopology.h"
68 #include "gromacs/ewald/ewald_utils.h"
69 #include "gromacs/ewald/pme.h"
70 #include "gromacs/ewald/pme_gpu_program.h"
71 #include "gromacs/ewald/pme_only.h"
72 #include "gromacs/ewald/pme_pp_comm_gpu.h"
73 #include "gromacs/fileio/checkpoint.h"
74 #include "gromacs/fileio/gmxfio.h"
75 #include "gromacs/fileio/oenv.h"
76 #include "gromacs/fileio/tpxio.h"
77 #include "gromacs/gmxlib/network.h"
78 #include "gromacs/gmxlib/nrnb.h"
79 #include "gromacs/gpu_utils/device_stream_manager.h"
80 #include "gromacs/hardware/cpuinfo.h"
81 #include "gromacs/hardware/detecthardware.h"
82 #include "gromacs/hardware/device_management.h"
83 #include "gromacs/hardware/hardwaretopology.h"
84 #include "gromacs/hardware/printhardware.h"
85 #include "gromacs/imd/imd.h"
86 #include "gromacs/listed_forces/disre.h"
87 #include "gromacs/listed_forces/listed_forces_gpu.h"
88 #include "gromacs/listed_forces/listed_forces.h"
89 #include "gromacs/listed_forces/orires.h"
90 #include "gromacs/math/functions.h"
91 #include "gromacs/math/utilities.h"
92 #include "gromacs/math/vec.h"
93 #include "gromacs/mdlib/boxdeformation.h"
94 #include "gromacs/mdlib/broadcaststructs.h"
95 #include "gromacs/mdlib/calc_verletbuf.h"
96 #include "gromacs/mdlib/dispersioncorrection.h"
97 #include "gromacs/mdlib/enerdata_utils.h"
98 #include "gromacs/mdlib/force.h"
99 #include "gromacs/mdlib/forcerec.h"
100 #include "gromacs/mdlib/gmx_omp_nthreads.h"
101 #include "gromacs/mdlib/gpuforcereduction.h"
102 #include "gromacs/mdlib/makeconstraints.h"
103 #include "gromacs/mdlib/md_support.h"
104 #include "gromacs/mdlib/mdatoms.h"
105 #include "gromacs/mdlib/sighandler.h"
106 #include "gromacs/mdlib/stophandler.h"
107 #include "gromacs/mdlib/tgroup.h"
108 #include "gromacs/mdlib/updategroups.h"
109 #include "gromacs/mdlib/vsite.h"
110 #include "gromacs/mdrun/mdmodules.h"
111 #include "gromacs/mdrun/simulationcontext.h"
112 #include "gromacs/mdrun/simulationinput.h"
113 #include "gromacs/mdrun/simulationinputhandle.h"
114 #include "gromacs/mdrunutility/handlerestart.h"
115 #include "gromacs/mdrunutility/logging.h"
116 #include "gromacs/mdrunutility/multisim.h"
117 #include "gromacs/mdrunutility/printtime.h"
118 #include "gromacs/mdrunutility/threadaffinity.h"
119 #include "gromacs/mdtypes/checkpointdata.h"
120 #include "gromacs/mdtypes/commrec.h"
121 #include "gromacs/mdtypes/enerdata.h"
122 #include "gromacs/mdtypes/fcdata.h"
123 #include "gromacs/mdtypes/forcerec.h"
124 #include "gromacs/mdtypes/group.h"
125 #include "gromacs/mdtypes/inputrec.h"
126 #include "gromacs/mdtypes/interaction_const.h"
127 #include "gromacs/mdtypes/md_enums.h"
128 #include "gromacs/mdtypes/mdatom.h"
129 #include "gromacs/mdtypes/mdrunoptions.h"
130 #include "gromacs/mdtypes/observableshistory.h"
131 #include "gromacs/mdtypes/observablesreducer.h"
132 #include "gromacs/mdtypes/simulation_workload.h"
133 #include "gromacs/mdtypes/state.h"
134 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
135 #include "gromacs/modularsimulator/modularsimulator.h"
136 #include "gromacs/nbnxm/gpu_data_mgmt.h"
137 #include "gromacs/nbnxm/nbnxm.h"
138 #include "gromacs/nbnxm/pairlist_tuning.h"
139 #include "gromacs/pbcutil/pbc.h"
140 #include "gromacs/pulling/output.h"
141 #include "gromacs/pulling/pull.h"
142 #include "gromacs/pulling/pull_rotation.h"
143 #include "gromacs/restraint/manager.h"
144 #include "gromacs/restraint/restraintmdmodule.h"
145 #include "gromacs/restraint/restraintpotential.h"
146 #include "gromacs/swap/swapcoords.h"
147 #include "gromacs/taskassignment/decidegpuusage.h"
148 #include "gromacs/taskassignment/decidesimulationworkload.h"
149 #include "gromacs/taskassignment/resourcedivision.h"
150 #include "gromacs/taskassignment/taskassignment.h"
151 #include "gromacs/taskassignment/usergpuids.h"
152 #include "gromacs/timing/gpu_timing.h"
153 #include "gromacs/timing/wallcycle.h"
154 #include "gromacs/timing/wallcyclereporting.h"
155 #include "gromacs/topology/mtop_util.h"
156 #include "gromacs/trajectory/trajectoryframe.h"
157 #include "gromacs/utility/basenetwork.h"
158 #include "gromacs/utility/cstringutil.h"
159 #include "gromacs/utility/exceptions.h"
160 #include "gromacs/utility/fatalerror.h"
161 #include "gromacs/utility/filestream.h"
162 #include "gromacs/utility/gmxassert.h"
163 #include "gromacs/utility/gmxmpi.h"
164 #include "gromacs/utility/keyvaluetree.h"
165 #include "gromacs/utility/logger.h"
166 #include "gromacs/utility/loggerbuilder.h"
167 #include "gromacs/utility/mdmodulesnotifiers.h"
168 #include "gromacs/utility/physicalnodecommunicator.h"
169 #include "gromacs/utility/pleasecite.h"
170 #include "gromacs/utility/programcontext.h"
171 #include "gromacs/utility/smalloc.h"
172 #include "gromacs/utility/stringutil.h"
173 #include "gromacs/utility/mpiinfo.h"
175 #include "isimulator.h"
176 #include "membedholder.h"
177 #include "replicaexchange.h"
178 #include "simulatorbuilder.h"
184 /*! \brief Manage any development feature flag variables encountered
186 * The use of dev features indicated by environment variables is
187 * logged in order to ensure that runs with such features enabled can
188 * be identified from their log and standard output. Any cross
189 * dependencies are also checked, and if unsatisfied, a fatal error
192 * Note that some development features overrides are applied already here:
193 * the GPU communication flags are set to false in non-tMPI and non-CUDA builds.
195 * \param[in] mdlog Logger object.
196 * \param[in] useGpuForNonbonded True if the nonbonded task is offloaded in this run.
197 * \param[in] pmeRunMode The PME run mode for this run
198 * \returns The object populated with development feature flags.
200 static DevelopmentFeatureFlags manageDevelopmentFeatures(const gmx::MDLogger& mdlog,
201 const bool useGpuForNonbonded,
202 const PmeRunMode pmeRunMode)
204 DevelopmentFeatureFlags devFlags;
206 devFlags.enableGpuBufferOps =
207 GMX_GPU_CUDA && useGpuForNonbonded && (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr);
208 devFlags.enableGpuHaloExchange = GMX_MPI && GMX_GPU_CUDA && getenv("GMX_GPU_DD_COMMS") != nullptr;
209 devFlags.forceGpuUpdateDefault = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr) || GMX_FAHCORE;
210 devFlags.enableGpuPmePPComm = GMX_MPI && GMX_GPU_CUDA && getenv("GMX_GPU_PME_PP_COMMS") != nullptr;
212 // Direct GPU comm path is being used with CUDA_AWARE_MPI
213 // make sure underlying MPI implementation is CUDA-aware
214 if (!GMX_THREAD_MPI && (devFlags.enableGpuPmePPComm || devFlags.enableGpuHaloExchange))
216 const bool haveDetectedCudaAwareMpi =
217 (checkMpiCudaAwareSupport() == CudaAwareMpiStatus::Supported);
218 const bool forceCudaAwareMpi = (getenv("GMX_FORCE_CUDA_AWARE_MPI") != nullptr);
220 if (!haveDetectedCudaAwareMpi && forceCudaAwareMpi)
222 // CUDA-aware support not detected in MPI library but, user has forced it's use
223 GMX_LOG(mdlog.warning)
225 .appendTextFormatted(
226 "This run has forced use of 'CUDA-aware MPI'. "
227 "But, GROMACS cannot determine if underlying MPI "
228 "is CUDA-aware. GROMACS recommends use of latest openMPI version "
229 "for CUDA-aware support. "
230 "If you observe failures at runtime, try unsetting "
231 "GMX_FORCE_CUDA_AWARE_MPI environment variable.");
234 if (haveDetectedCudaAwareMpi || forceCudaAwareMpi)
236 devFlags.usingCudaAwareMpi = true;
237 GMX_LOG(mdlog.warning)
239 .appendTextFormatted(
240 "Using CUDA-aware MPI for 'GPU halo exchange' or 'GPU PME-PP "
241 "communications' feature.");
245 if (devFlags.enableGpuHaloExchange)
247 GMX_LOG(mdlog.warning)
249 .appendTextFormatted(
250 "GMX_GPU_DD_COMMS environment variable detected, but the 'GPU "
251 "halo exchange' feature will not be enabled as GROMACS couldn't "
252 "detect CUDA_aware support in underlying MPI implementation.");
253 devFlags.enableGpuHaloExchange = false;
255 if (devFlags.enableGpuPmePPComm)
257 GMX_LOG(mdlog.warning)
260 "GMX_GPU_PME_PP_COMMS environment variable detected, but the "
261 "'GPU PME-PP communications' feature will not be enabled as "
263 "detect CUDA_aware support in underlying MPI implementation.");
264 devFlags.enableGpuPmePPComm = false;
267 GMX_LOG(mdlog.warning)
269 .appendTextFormatted(
270 "GROMACS recommends use of latest OpenMPI version for CUDA-aware "
272 "If you are certain about CUDA-aware support in your MPI library, "
273 "you can force it's use by setting environment variable "
274 " GMX_FORCE_CUDA_AWARE_MPI.");
278 if (devFlags.enableGpuBufferOps)
280 GMX_LOG(mdlog.warning)
282 .appendTextFormatted(
283 "This run uses the 'GPU buffer ops' feature, enabled by the "
284 "GMX_USE_GPU_BUFFER_OPS environment variable.");
287 if (devFlags.forceGpuUpdateDefault)
289 GMX_LOG(mdlog.warning)
291 .appendTextFormatted(
292 "This run will default to '-update gpu' as requested by the "
293 "GMX_FORCE_UPDATE_DEFAULT_GPU environment variable. GPU update with domain "
294 "decomposition lacks substantial testing and should be used with caution.");
297 if (devFlags.enableGpuHaloExchange)
299 if (useGpuForNonbonded)
301 if (!devFlags.enableGpuBufferOps)
303 GMX_LOG(mdlog.warning)
305 .appendTextFormatted(
306 "Enabling GPU buffer operations required by GMX_GPU_DD_COMMS "
307 "(equivalent with GMX_USE_GPU_BUFFER_OPS=1).");
308 devFlags.enableGpuBufferOps = true;
310 GMX_LOG(mdlog.warning)
312 .appendTextFormatted(
313 "This run has requested the 'GPU halo exchange' feature, enabled by "
315 "GMX_GPU_DD_COMMS environment variable.");
319 GMX_LOG(mdlog.warning)
321 .appendTextFormatted(
322 "GMX_GPU_DD_COMMS environment variable detected, but the 'GPU "
323 "halo exchange' feature will not be enabled as nonbonded interactions "
324 "are not offloaded.");
325 devFlags.enableGpuHaloExchange = false;
329 if (devFlags.enableGpuPmePPComm)
331 if (pmeRunMode == PmeRunMode::GPU)
333 if (!devFlags.enableGpuBufferOps)
335 GMX_LOG(mdlog.warning)
337 .appendTextFormatted(
338 "Enabling GPU buffer operations required by GMX_GPU_PME_PP_COMMS "
339 "(equivalent with GMX_USE_GPU_BUFFER_OPS=1).");
340 devFlags.enableGpuBufferOps = true;
342 GMX_LOG(mdlog.warning)
344 .appendTextFormatted(
345 "This run uses the 'GPU PME-PP communications' feature, enabled "
346 "by the GMX_GPU_PME_PP_COMMS environment variable.");
350 std::string clarification;
351 if (pmeRunMode == PmeRunMode::Mixed)
354 "PME FFT and gather are not offloaded to the GPU (PME is running in mixed "
359 clarification = "PME is not offloaded to the GPU.";
361 GMX_LOG(mdlog.warning)
364 "GMX_GPU_PME_PP_COMMS environment variable detected, but the "
365 "'GPU PME-PP communications' feature was not enabled as "
367 devFlags.enableGpuPmePPComm = false;
374 /*! \brief Barrier for safe simultaneous thread access to mdrunner data
376 * Used to ensure that the master thread does not modify mdrunner during copy
377 * on the spawned threads. */
378 static void threadMpiMdrunnerAccessBarrier()
381 MPI_Barrier(MPI_COMM_WORLD);
385 Mdrunner Mdrunner::cloneOnSpawnedThread() const
387 auto newRunner = Mdrunner(std::make_unique<MDModules>());
389 // All runners in the same process share a restraint manager resource because it is
390 // part of the interface to the client code, which is associated only with the
391 // original thread. Handles to the same resources can be obtained by copy.
393 newRunner.restraintManager_ = std::make_unique<RestraintManager>(*restraintManager_);
396 // Copy members of master runner.
397 // \todo Replace with builder when Simulation context and/or runner phases are better defined.
398 // Ref https://gitlab.com/gromacs/gromacs/-/issues/2587 and https://gitlab.com/gromacs/gromacs/-/issues/2375
399 newRunner.hw_opt = hw_opt;
400 newRunner.filenames = filenames;
402 newRunner.hwinfo_ = hwinfo_;
403 newRunner.oenv = oenv;
404 newRunner.mdrunOptions = mdrunOptions;
405 newRunner.domdecOptions = domdecOptions;
406 newRunner.nbpu_opt = nbpu_opt;
407 newRunner.pme_opt = pme_opt;
408 newRunner.pme_fft_opt = pme_fft_opt;
409 newRunner.bonded_opt = bonded_opt;
410 newRunner.update_opt = update_opt;
411 newRunner.nstlist_cmdline = nstlist_cmdline;
412 newRunner.replExParams = replExParams;
413 newRunner.pforce = pforce;
414 // Give the spawned thread the newly created valid communicator
415 // for the simulation.
416 newRunner.libraryWorldCommunicator = MPI_COMM_WORLD;
417 newRunner.simulationCommunicator = MPI_COMM_WORLD;
419 newRunner.startingBehavior = startingBehavior;
420 newRunner.stopHandlerBuilder_ = std::make_unique<StopHandlerBuilder>(*stopHandlerBuilder_);
421 newRunner.inputHolder_ = inputHolder_;
423 threadMpiMdrunnerAccessBarrier();
428 /*! \brief The callback used for running on spawned threads.
430 * Obtains the pointer to the master mdrunner object from the one
431 * argument permitted to the thread-launch API call, copies it to make
432 * a new runner for this thread, reinitializes necessary data, and
433 * proceeds to the simulation. */
434 static void mdrunner_start_fn(const void* arg)
438 const auto* masterMdrunner = reinterpret_cast<const gmx::Mdrunner*>(arg);
439 /* copy the arg list to make sure that it's thread-local. This
440 doesn't copy pointed-to items, of course; fnm, cr and fplog
441 are reset in the call below, all others should be const. */
442 gmx::Mdrunner mdrunner = masterMdrunner->cloneOnSpawnedThread();
445 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
449 void Mdrunner::spawnThreads(int numThreadsToLaunch)
452 /* now spawn new threads that start mdrunner_start_fn(), while
453 the main thread returns. Thread affinity is handled later. */
454 if (tMPI_Init_fn(TRUE, numThreadsToLaunch, TMPI_AFFINITY_NONE, mdrunner_start_fn, static_cast<const void*>(this))
457 GMX_THROW(gmx::InternalError("Failed to spawn thread-MPI threads"));
460 // Give the master thread the newly created valid communicator for
462 libraryWorldCommunicator = MPI_COMM_WORLD;
463 simulationCommunicator = MPI_COMM_WORLD;
464 threadMpiMdrunnerAccessBarrier();
466 GMX_UNUSED_VALUE(numThreadsToLaunch);
467 GMX_UNUSED_VALUE(mdrunner_start_fn);
473 /*! \brief Initialize variables for Verlet scheme simulation */
474 static void prepare_verlet_scheme(FILE* fplog,
478 const gmx_mtop_t& mtop,
480 bool makeGpuPairList,
481 const gmx::CpuInfo& cpuinfo)
483 // We checked the cut-offs in grompp, but double-check here.
484 // We have PME+LJcutoff kernels for rcoulomb>rvdw.
485 if (EEL_PME_EWALD(ir->coulombtype) && ir->vdwtype == VanDerWaalsType::Cut)
487 GMX_RELEASE_ASSERT(ir->rcoulomb >= ir->rvdw,
488 "With Verlet lists and PME we should have rcoulomb>=rvdw");
492 GMX_RELEASE_ASSERT(ir->rcoulomb == ir->rvdw,
493 "With Verlet lists and no PME rcoulomb and rvdw should be identical");
495 /* For NVE simulations, we will retain the initial list buffer */
496 if (EI_DYNAMICS(ir->eI) && ir->verletbuf_tol > 0
497 && !(EI_MD(ir->eI) && ir->etc == TemperatureCoupling::No))
499 /* Update the Verlet buffer size for the current run setup */
501 /* Here we assume SIMD-enabled kernels are being used. But as currently
502 * calc_verlet_buffer_size gives the same results for 4x8 and 4x4
503 * and 4x2 gives a larger buffer than 4x4, this is ok.
505 ListSetupType listType =
506 (makeGpuPairList ? ListSetupType::Gpu : ListSetupType::CpuSimdWhenSupported);
507 VerletbufListSetup listSetup = verletbufGetSafeListSetup(listType);
509 const real rlist_new =
510 calcVerletBufferSize(mtop, det(box), *ir, ir->nstlist, ir->nstlist - 1, -1, listSetup);
512 if (rlist_new != ir->rlist)
514 if (fplog != nullptr)
517 "\nChanging rlist from %g to %g for non-bonded %dx%d atom kernels\n\n",
520 listSetup.cluster_size_i,
521 listSetup.cluster_size_j);
523 ir->rlist = rlist_new;
527 if (nstlist_cmdline > 0 && (!EI_DYNAMICS(ir->eI) || ir->verletbuf_tol <= 0))
530 "Can not set nstlist without %s",
531 !EI_DYNAMICS(ir->eI) ? "dynamics" : "verlet-buffer-tolerance");
534 if (EI_DYNAMICS(ir->eI))
536 /* Set or try nstlist values */
537 increaseNstlist(fplog, cr, ir, nstlist_cmdline, &mtop, box, makeGpuPairList, cpuinfo);
541 /*! \brief Override the nslist value in inputrec
543 * with value passed on the command line (if any)
545 static void override_nsteps_cmdline(const gmx::MDLogger& mdlog, int64_t nsteps_cmdline, t_inputrec* ir)
549 /* override with anything else than the default -2 */
550 if (nsteps_cmdline > -2)
552 char sbuf_steps[STEPSTRSIZE];
553 char sbuf_msg[STRLEN];
555 ir->nsteps = nsteps_cmdline;
556 if (EI_DYNAMICS(ir->eI) && nsteps_cmdline != -1)
559 "Overriding nsteps with value passed on the command line: %s steps, %.3g ps",
560 gmx_step_str(nsteps_cmdline, sbuf_steps),
561 fabs(nsteps_cmdline * ir->delta_t));
566 "Overriding nsteps with value passed on the command line: %s steps",
567 gmx_step_str(nsteps_cmdline, sbuf_steps));
570 GMX_LOG(mdlog.warning).asParagraph().appendText(sbuf_msg);
572 else if (nsteps_cmdline < -2)
574 gmx_fatal(FARGS, "Invalid nsteps value passed on the command line: %" PRId64, nsteps_cmdline);
576 /* Do nothing if nsteps_cmdline == -2 */
582 /*! \brief Return whether GPU acceleration of nonbondeds is supported with the given settings.
584 * If not, and if a warning may be issued, logs a warning about
585 * falling back to CPU code. With thread-MPI, only the first
586 * call to this function should have \c issueWarning true. */
587 static bool gpuAccelerationOfNonbondedIsUseful(const MDLogger& mdlog, const t_inputrec& ir, bool issueWarning)
589 bool gpuIsUseful = true;
592 if (ir.opts.ngener - ir.nwall > 1)
594 /* The GPU code does not support more than one energy group.
595 * If the user requested GPUs explicitly, a fatal error is given later.
599 "Multiple energy groups is not implemented for GPUs, falling back to the CPU. "
600 "For better performance, run on the GPU without energy groups and then do "
601 "gmx mdrun -rerun option on the trajectory with an energy group .tpr file.";
607 warning = "TPI is not implemented for GPUs.";
610 if (!gpuIsUseful && issueWarning)
612 GMX_LOG(mdlog.warning).asParagraph().appendText(warning);
618 //! Initializes the logger for mdrun.
619 static gmx::LoggerOwner buildLogger(FILE* fplog, const bool isSimulationMasterRank)
621 gmx::LoggerBuilder builder;
622 if (fplog != nullptr)
624 builder.addTargetFile(gmx::MDLogger::LogLevel::Info, fplog);
626 if (isSimulationMasterRank)
628 builder.addTargetStream(gmx::MDLogger::LogLevel::Warning, &gmx::TextOutputFile::standardError());
630 return builder.build();
633 //! Make a TaskTarget from an mdrun argument string.
634 static TaskTarget findTaskTarget(const char* optionString)
636 TaskTarget returnValue = TaskTarget::Auto;
638 if (strncmp(optionString, "auto", 3) == 0)
640 returnValue = TaskTarget::Auto;
642 else if (strncmp(optionString, "cpu", 3) == 0)
644 returnValue = TaskTarget::Cpu;
646 else if (strncmp(optionString, "gpu", 3) == 0)
648 returnValue = TaskTarget::Gpu;
652 GMX_ASSERT(false, "Option string should have been checked for sanity already");
658 //! Finish run, aggregate data to print performance info.
659 static void finish_run(FILE* fplog,
660 const gmx::MDLogger& mdlog,
662 const t_inputrec& inputrec,
664 gmx_wallcycle* wcycle,
665 gmx_walltime_accounting_t walltime_accounting,
666 nonbonded_verlet_t* nbv,
667 const gmx_pme_t* pme,
671 double nbfs = 0, mflop = 0;
672 double elapsed_time, elapsed_time_over_all_ranks, elapsed_time_over_all_threads,
673 elapsed_time_over_all_threads_over_all_ranks;
674 /* Control whether it is valid to print a report. Only the
675 simulation master may print, but it should not do so if the run
676 terminated e.g. before a scheduled reset step. This is
677 complicated by the fact that PME ranks are unaware of the
678 reason why they were sent a pmerecvqxFINISH. To avoid
679 communication deadlocks, we always do the communication for the
680 report, even if we've decided not to write the report, because
681 how long it takes to finish the run is not important when we've
682 decided not to report on the simulation performance.
684 Further, we only report performance for dynamical integrators,
685 because those are the only ones for which we plan to
686 consider doing any optimizations. */
687 bool printReport = EI_DYNAMICS(inputrec.eI) && SIMMASTER(cr);
689 if (printReport && !walltime_accounting_get_valid_finish(walltime_accounting))
691 GMX_LOG(mdlog.warning)
693 .appendText("Simulation ended prematurely, no performance report will be written.");
698 std::unique_ptr<t_nrnb> nrnbTotalStorage;
701 nrnbTotalStorage = std::make_unique<t_nrnb>();
702 nrnb_tot = nrnbTotalStorage.get();
704 MPI_Allreduce(nrnb->n.data(), nrnb_tot->n.data(), eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim);
712 elapsed_time = walltime_accounting_get_time_since_reset(walltime_accounting);
713 elapsed_time_over_all_threads =
714 walltime_accounting_get_time_since_reset_over_all_threads(walltime_accounting);
718 /* reduce elapsed_time over all MPI ranks in the current simulation */
719 MPI_Allreduce(&elapsed_time, &elapsed_time_over_all_ranks, 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim);
720 elapsed_time_over_all_ranks /= cr->nnodes;
721 /* Reduce elapsed_time_over_all_threads over all MPI ranks in the
722 * current simulation. */
723 MPI_Allreduce(&elapsed_time_over_all_threads,
724 &elapsed_time_over_all_threads_over_all_ranks,
733 elapsed_time_over_all_ranks = elapsed_time;
734 elapsed_time_over_all_threads_over_all_ranks = elapsed_time_over_all_threads;
739 print_flop(fplog, nrnb_tot, &nbfs, &mflop);
742 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr))
744 print_dd_statistics(cr, inputrec, fplog);
747 /* TODO Move the responsibility for any scaling by thread counts
748 * to the code that handled the thread region, so that there's a
749 * mechanism to keep cycle counting working during the transition
750 * to task parallelism. */
751 int nthreads_pp = gmx_omp_nthreads_get(ModuleMultiThread::Nonbonded);
752 int nthreads_pme = gmx_omp_nthreads_get(ModuleMultiThread::Pme);
753 wallcycle_scale_by_num_threads(
754 wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_PP), nthreads_pp, nthreads_pme);
755 auto cycle_sum(wallcycle_sum(cr, wcycle));
759 auto* nbnxn_gpu_timings =
760 (nbv != nullptr && nbv->useGpu()) ? Nbnxm::gpu_get_timings(nbv->gpu_nbv) : nullptr;
761 gmx_wallclock_gpu_pme_t pme_gpu_timings = {};
763 if (pme_gpu_task_enabled(pme))
765 pme_gpu_get_timings(pme, &pme_gpu_timings);
767 wallcycle_print(fplog,
773 elapsed_time_over_all_ranks,
779 if (EI_DYNAMICS(inputrec.eI))
781 delta_t = inputrec.delta_t;
787 elapsed_time_over_all_threads_over_all_ranks,
788 elapsed_time_over_all_ranks,
789 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting),
797 elapsed_time_over_all_threads_over_all_ranks,
798 elapsed_time_over_all_ranks,
799 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting),
807 int Mdrunner::mdrunner()
810 std::unique_ptr<t_forcerec> fr;
811 real ewaldcoeff_q = 0;
812 real ewaldcoeff_lj = 0;
813 int nChargePerturbed = -1, nTypePerturbed = 0;
814 gmx_walltime_accounting_t walltime_accounting = nullptr;
815 MembedHolder membedHolder(filenames.size(), filenames.data());
817 /* CAUTION: threads may be started later on in this function, so
818 cr doesn't reflect the final parallel state right now */
821 /* TODO: inputrec should tell us whether we use an algorithm, not a file option */
822 const bool doEssentialDynamics = opt2bSet("-ei", filenames.size(), filenames.data());
823 const bool doRerun = mdrunOptions.rerun;
825 // Handle task-assignment related user options.
826 EmulateGpuNonbonded emulateGpuNonbonded =
827 (getenv("GMX_EMULATE_GPU") != nullptr ? EmulateGpuNonbonded::Yes : EmulateGpuNonbonded::No);
829 std::vector<int> userGpuTaskAssignment;
832 userGpuTaskAssignment = parseUserTaskAssignmentString(hw_opt.userGpuTaskAssignment);
834 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
835 auto nonbondedTarget = findTaskTarget(nbpu_opt);
836 auto pmeTarget = findTaskTarget(pme_opt);
837 auto pmeFftTarget = findTaskTarget(pme_fft_opt);
838 auto bondedTarget = findTaskTarget(bonded_opt);
839 auto updateTarget = findTaskTarget(update_opt);
841 FILE* fplog = nullptr;
842 // If we are appending, we don't write log output because we need
843 // to check that the old log file matches what the checkpoint file
844 // expects. Otherwise, we should start to write log output now if
845 // there is a file ready for it.
846 if (logFileHandle != nullptr && startingBehavior != StartingBehavior::RestartWithAppending)
848 fplog = gmx_fio_getfp(logFileHandle);
850 const bool isSimulationMasterRank = findIsSimulationMasterRank(ms, simulationCommunicator);
851 gmx::LoggerOwner logOwner(buildLogger(fplog, isSimulationMasterRank));
852 gmx::MDLogger mdlog(logOwner.logger());
854 gmx_print_detected_hardware(fplog, isSimulationMasterRank && isMasterSim(ms), mdlog, hwinfo_);
856 std::vector<int> availableDevices =
857 makeListOfAvailableDevices(hwinfo_->deviceInfoList, hw_opt.devicesSelectedByUser);
858 const int numAvailableDevices = gmx::ssize(availableDevices);
860 // Print citation requests after all software/hardware printing
861 pleaseCiteGromacs(fplog);
863 // Note: legacy program logic relies on checking whether these pointers are assigned.
864 // Objects may or may not be allocated later.
865 std::unique_ptr<t_inputrec> inputrec;
866 std::unique_ptr<t_state> globalState;
868 auto partialDeserializedTpr = std::make_unique<PartialDeserializedTprFile>();
870 if (isSimulationMasterRank)
872 // Allocate objects to be initialized by later function calls.
873 /* Only the master rank has the global state */
874 globalState = std::make_unique<t_state>();
875 inputrec = std::make_unique<t_inputrec>();
877 /* Read (nearly) all data required for the simulation
878 * and keep the partly serialized tpr contents to send to other ranks later
880 applyGlobalSimulationState(
881 *inputHolder_.get(), partialDeserializedTpr.get(), globalState.get(), inputrec.get(), &mtop);
884 /* Check and update the hardware options for internal consistency */
885 checkAndUpdateHardwareOptions(
886 mdlog, &hw_opt, isSimulationMasterRank, domdecOptions.numPmeRanks, inputrec.get());
888 if (GMX_THREAD_MPI && isSimulationMasterRank)
890 bool useGpuForNonbonded = false;
891 bool useGpuForPme = false;
894 GMX_RELEASE_ASSERT(inputrec != nullptr, "Keep the compiler happy");
896 // If the user specified the number of ranks, then we must
897 // respect that, but in default mode, we need to allow for
898 // the number of GPUs to choose the number of ranks.
899 auto canUseGpuForNonbonded = buildSupportsNonbondedOnGpu(nullptr);
900 useGpuForNonbonded = decideWhetherToUseGpusForNonbondedWithThreadMpi(
902 numAvailableDevices > 0,
903 userGpuTaskAssignment,
905 canUseGpuForNonbonded,
906 gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, GMX_THREAD_MPI),
907 hw_opt.nthreads_tmpi);
908 useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi(useGpuForNonbonded,
911 userGpuTaskAssignment,
914 hw_opt.nthreads_tmpi,
915 domdecOptions.numPmeRanks);
917 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
919 /* Determine how many thread-MPI ranks to start.
921 * TODO Over-writing the user-supplied value here does
922 * prevent any possible subsequent checks from working
924 hw_opt.nthreads_tmpi = get_nthreads_mpi(hwinfo_,
932 membedHolder.doMembed());
934 // Now start the threads for thread MPI.
935 spawnThreads(hw_opt.nthreads_tmpi);
936 // The spawned threads enter mdrunner() and execution of
937 // master and spawned threads joins at the end of this block.
940 GMX_RELEASE_ASSERT(ms || simulationCommunicator != MPI_COMM_NULL,
941 "Must have valid communicator unless running a multi-simulation");
942 CommrecHandle crHandle = init_commrec(simulationCommunicator);
943 t_commrec* cr = crHandle.get();
944 GMX_RELEASE_ASSERT(cr != nullptr, "Must have valid commrec");
946 PhysicalNodeCommunicator physicalNodeComm(libraryWorldCommunicator, gmx_physicalnode_id_hash());
948 // If we detected the topology on this system, double-check that it makes sense
949 if (hwinfo_->hardwareTopology->isThisSystem())
951 hardwareTopologyDoubleCheckDetection(mdlog, *hwinfo_->hardwareTopology);
956 /* now broadcast everything to the non-master nodes/threads: */
957 if (!isSimulationMasterRank)
959 // Until now, only the master rank has a non-null pointer.
960 // On non-master ranks, allocate the object that will receive data in the following call.
961 inputrec = std::make_unique<t_inputrec>();
963 init_parallel(cr->mpiDefaultCommunicator,
967 partialDeserializedTpr.get());
969 GMX_RELEASE_ASSERT(inputrec != nullptr, "All ranks should have a valid inputrec now");
970 partialDeserializedTpr.reset(nullptr);
973 !inputrec->useConstantAcceleration,
974 "Linear acceleration has been removed in GROMACS 2022, and was broken for many years "
975 "before that. Use GROMACS 4.5 or earlier if you need this feature.");
977 // Now the number of ranks is known to all ranks, and each knows
978 // the inputrec read by the master rank. The ranks can now all run
979 // the task-deciding functions and will agree on the result
980 // without needing to communicate.
981 const bool useDomainDecomposition =
982 (PAR(cr) && !(EI_TPI(inputrec->eI) || inputrec->eI == IntegrationAlgorithm::NM));
984 // Note that these variables describe only their own node.
986 // Note that when bonded interactions run on a GPU they always run
987 // alongside a nonbonded task, so do not influence task assignment
988 // even though they affect the force calculation workload.
989 bool useGpuForNonbonded = false;
990 bool useGpuForPme = false;
991 bool useGpuForBonded = false;
992 bool useGpuForUpdate = false;
993 bool gpusWereDetected = hwinfo_->ngpu_compatible_tot > 0;
996 // It's possible that there are different numbers of GPUs on
997 // different nodes, which is the user's responsibility to
998 // handle. If unsuitable, we will notice that during task
1000 auto canUseGpuForNonbonded = buildSupportsNonbondedOnGpu(nullptr);
1001 useGpuForNonbonded = decideWhetherToUseGpusForNonbonded(
1003 userGpuTaskAssignment,
1004 emulateGpuNonbonded,
1005 canUseGpuForNonbonded,
1006 gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, !GMX_THREAD_MPI),
1008 useGpuForPme = decideWhetherToUseGpusForPme(useGpuForNonbonded,
1010 userGpuTaskAssignment,
1013 cr->sizeOfDefaultCommunicator,
1014 domdecOptions.numPmeRanks,
1016 useGpuForBonded = decideWhetherToUseGpusForBonded(
1017 useGpuForNonbonded, useGpuForPme, bondedTarget, *inputrec, mtop, domdecOptions.numPmeRanks, gpusWereDetected);
1019 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1021 const PmeRunMode pmeRunMode = determinePmeRunMode(useGpuForPme, pmeFftTarget, *inputrec);
1023 // Initialize development feature flags that enabled by environment variable
1024 // and report those features that are enabled.
1025 const DevelopmentFeatureFlags devFlags =
1026 manageDevelopmentFeatures(mdlog, useGpuForNonbonded, pmeRunMode);
1028 const bool useModularSimulator = checkUseModularSimulator(false,
1035 doEssentialDynamics,
1036 membedHolder.doMembed());
1038 ObservablesReducerBuilder observablesReducerBuilder;
1040 // Build restraints.
1041 // TODO: hide restraint implementation details from Mdrunner.
1042 // There is nothing unique about restraints at this point as far as the
1043 // Mdrunner is concerned. The Mdrunner should just be getting a sequence of
1044 // factory functions from the SimulationContext on which to call mdModules_->add().
1045 // TODO: capture all restraints into a single RestraintModule, passed to the runner builder.
1046 for (auto&& restraint : restraintManager_->getRestraints())
1048 auto module = RestraintMDModule::create(restraint, restraint->sites());
1049 mdModules_->add(std::move(module));
1052 // TODO: Error handling
1053 mdModules_->assignOptionsToModules(*inputrec->params, nullptr);
1054 // now that the MDModules know their options, they know which callbacks to sign up to
1055 mdModules_->subscribeToSimulationSetupNotifications();
1056 const auto& setupNotifier = mdModules_->notifiers().simulationSetupNotifier_;
1058 // Notify MdModules of existing logger
1059 setupNotifier.notify(mdlog);
1061 // Notify MdModules of internal parameters, saved into KVT
1062 if (inputrec->internalParameters != nullptr)
1064 setupNotifier.notify(*inputrec->internalParameters);
1067 // Let MdModules know the .tpr filename
1069 gmx::MdRunInputFilename mdRunInputFilename = { ftp2fn(efTPR, filenames.size(), filenames.data()) };
1070 setupNotifier.notify(mdRunInputFilename);
1073 if (fplog != nullptr)
1075 pr_inputrec(fplog, 0, "Input Parameters", inputrec.get(), FALSE);
1076 fprintf(fplog, "\n");
1081 /* In rerun, set velocities to zero if present */
1082 if (doRerun && ((globalState->flags & enumValueToBitMask(StateEntry::V)) != 0))
1084 // rerun does not use velocities
1088 "Rerun trajectory contains velocities. Rerun does only evaluate "
1089 "potential energy and forces. The velocities will be ignored.");
1090 for (int i = 0; i < globalState->natoms; i++)
1092 clear_rvec(globalState->v[i]);
1094 globalState->flags &= ~enumValueToBitMask(StateEntry::V);
1097 /* now make sure the state is initialized and propagated */
1098 set_state_entries(globalState.get(), inputrec.get(), useModularSimulator);
1101 /* NM and TPI parallelize over force/energy calculations, not atoms,
1102 * so we need to initialize and broadcast the global state.
1104 if (inputrec->eI == IntegrationAlgorithm::NM || inputrec->eI == IntegrationAlgorithm::TPI)
1108 globalState = std::make_unique<t_state>();
1110 broadcastStateWithoutDynamics(
1111 cr->mpiDefaultCommunicator, DOMAINDECOMP(cr), PAR(cr), globalState.get());
1114 /* A parallel command line option consistency check that we can
1115 only do after any threads have started. */
1117 && (domdecOptions.numCells[XX] > 1 || domdecOptions.numCells[YY] > 1
1118 || domdecOptions.numCells[ZZ] > 1 || domdecOptions.numPmeRanks > 0))
1121 "The -dd or -npme option request a parallel simulation, "
1123 "but %s was compiled without threads or MPI enabled",
1124 output_env_get_program_display_name(oenv));
1125 #elif GMX_THREAD_MPI
1126 "but the number of MPI-threads (option -ntmpi) is not set or is 1");
1128 "but %s was not started through mpirun/mpiexec or only one rank was requested "
1129 "through mpirun/mpiexec",
1130 output_env_get_program_display_name(oenv));
1134 if (doRerun && (EI_ENERGY_MINIMIZATION(inputrec->eI) || IntegrationAlgorithm::NM == inputrec->eI))
1137 "The .mdp file specified an energy mininization or normal mode algorithm, and "
1138 "these are not compatible with mdrun -rerun");
1141 /* NMR restraints must be initialized before load_checkpoint,
1142 * since with time averaging the history is added to t_state.
1143 * For proper consistency check we therefore need to extend
1145 * So the PME-only nodes (if present) will also initialize
1146 * the distance restraints.
1149 /* This needs to be called before read_checkpoint to extend the state */
1150 t_disresdata* disresdata;
1151 snew(disresdata, 1);
1155 DisResRunMode::MDRun,
1156 MASTER(cr) ? DDRole::Master : DDRole::Agent,
1157 PAR(cr) ? NumRanks::Multiple : NumRanks::Single,
1162 replExParams.exchangeInterval > 0);
1164 if (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0 && isSimulationMasterRank)
1166 extendStateWithOriresHistory(mtop, *inputrec, globalState.get());
1169 auto deform = prepareBoxDeformation(globalState != nullptr ? globalState->box : box,
1170 MASTER(cr) ? DDRole::Master : DDRole::Agent,
1171 PAR(cr) ? NumRanks::Multiple : NumRanks::Single,
1172 cr->mpi_comm_mygroup,
1176 /* We have to remember the generation's first step before reading checkpoint.
1177 This way, we can report to the F@H core both the generation's first step
1178 and the restored first step, thus making it able to distinguish between
1179 an interruption/resume and start of the n-th generation simulation.
1180 Having this information, the F@H core can correctly calculate and report
1183 int gen_first_step = 0;
1186 gen_first_step = inputrec->init_step;
1190 ObservablesHistory observablesHistory = {};
1192 auto modularSimulatorCheckpointData = std::make_unique<ReadCheckpointDataHolder>();
1193 if (startingBehavior != StartingBehavior::NewSimulation)
1195 /* Check if checkpoint file exists before doing continuation.
1196 * This way we can use identical input options for the first and subsequent runs...
1198 if (mdrunOptions.numStepsCommandline > -2)
1200 /* Temporarily set the number of steps to unlimited to avoid
1201 * triggering the nsteps check in load_checkpoint().
1202 * This hack will go away soon when the -nsteps option is removed.
1204 inputrec->nsteps = -1;
1207 // Finish applying initial simulation state information from external sources on all ranks.
1208 // Reconcile checkpoint file data with Mdrunner state established up to this point.
1209 applyLocalState(*inputHolder_.get(),
1212 domdecOptions.numCells,
1215 &observablesHistory,
1216 mdrunOptions.reproducible,
1217 mdModules_->notifiers(),
1218 modularSimulatorCheckpointData.get(),
1219 useModularSimulator);
1220 // TODO: (#3652) Synchronize filesystem state, SimulationInput contents, and program
1222 // on all code paths.
1223 // Write checkpoint or provide hook to update SimulationInput.
1224 // If there was a checkpoint file, SimulationInput contains more information
1225 // than if there wasn't. At this point, we have synchronized the in-memory
1226 // state with the filesystem state only for restarted simulations. We should
1227 // be calling applyLocalState unconditionally and expect that the completeness
1228 // of SimulationInput is not dependent on its creation method.
1230 if (startingBehavior == StartingBehavior::RestartWithAppending && logFileHandle)
1232 // Now we can start normal logging to the truncated log file.
1233 fplog = gmx_fio_getfp(logFileHandle);
1234 prepareLogAppending(fplog);
1235 logOwner = buildLogger(fplog, MASTER(cr));
1236 mdlog = logOwner.logger();
1243 fcRegisterSteps(inputrec->nsteps + inputrec->init_step, gen_first_step);
1247 if (mdrunOptions.numStepsCommandline > -2)
1252 "The -nsteps functionality is deprecated, and may be removed in a future "
1254 "Consider using gmx convert-tpr -nsteps or changing the appropriate .mdp "
1257 /* override nsteps with value set on the commandline */
1258 override_nsteps_cmdline(mdlog, mdrunOptions.numStepsCommandline, inputrec.get());
1260 if (isSimulationMasterRank)
1262 copy_mat(globalState->box, box);
1267 gmx_bcast(sizeof(box), box, cr->mpiDefaultCommunicator);
1270 if (inputrec->cutoff_scheme != CutoffScheme::Verlet)
1273 "This group-scheme .tpr file can no longer be run by mdrun. Please update to the "
1274 "Verlet scheme, or use an earlier version of GROMACS if necessary.");
1276 /* Update rlist and nstlist. */
1277 /* Note: prepare_verlet_scheme is calling increaseNstlist(...), which (while attempting to
1278 * increase rlist) tries to check if the newly chosen value fits with the DD scheme. As this is
1279 * run before any DD scheme is set up, this check is never executed. See #3334 for more details.
1281 prepare_verlet_scheme(fplog,
1287 useGpuForNonbonded || (emulateGpuNonbonded == EmulateGpuNonbonded::Yes),
1290 // We need to decide on update groups early, as this affects
1291 // inter-domain communication distances.
1292 auto updateGroupingsPerMoleculeType = makeUpdateGroupingsPerMoleculeType(mtop);
1293 const real maxUpdateGroupRadius = computeMaxUpdateGroupRadius(
1294 mtop, updateGroupingsPerMoleculeType, maxReferenceTemperature(*inputrec));
1295 const real cutoffMargin = std::sqrt(max_cutoff2(inputrec->pbcType, box)) - inputrec->rlist;
1296 UpdateGroups updateGroups = makeUpdateGroups(mdlog,
1297 std::move(updateGroupingsPerMoleculeType),
1298 maxUpdateGroupRadius,
1299 useDomainDecomposition,
1300 systemHasConstraintsOrVsites(mtop),
1305 const bool haveFrozenAtoms = inputrecFrozenAtoms(inputrec.get());
1307 useGpuForUpdate = decideWhetherToUseGpuForUpdate(useDomainDecomposition,
1308 updateGroups.useUpdateGroups(),
1310 domdecOptions.numPmeRanks > 0,
1316 doEssentialDynamics,
1317 gmx_mtop_ftype_count(mtop, F_ORIRES) > 0,
1323 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1325 bool useGpuDirectHalo = false;
1327 if (useGpuForNonbonded)
1329 // cr->npmenodes is not yet initialized.
1330 // domdecOptions.numPmeRanks == -1 results in 0 separate PME ranks when useGpuForNonbonded is true.
1331 // Todo: remove this assumption later once auto mode has support for separate PME rank
1332 const int numPmeRanks = domdecOptions.numPmeRanks > 0 ? domdecOptions.numPmeRanks : 0;
1333 bool havePPDomainDecomposition = (cr->sizeOfDefaultCommunicator - numPmeRanks) > 1;
1334 useGpuDirectHalo = decideWhetherToUseGpuForHalo(devFlags,
1335 havePPDomainDecomposition,
1337 useModularSimulator,
1339 EI_ENERGY_MINIMIZATION(inputrec->eI));
1342 // This builder is necessary while we have multi-part construction
1343 // of DD. Before DD is constructed, we use the existence of
1344 // the builder object to indicate that further construction of DD
1346 std::unique_ptr<DomainDecompositionBuilder> ddBuilder;
1347 if (useDomainDecomposition)
1349 // P2P GPU comm + GPU update leads to case in which we enqueue async work for multiple
1350 // timesteps. DLB needs to be disabled in that case
1351 const bool directGpuCommUsedWithGpuUpdate = GMX_THREAD_MPI && useGpuDirectHalo && useGpuForUpdate;
1352 ddBuilder = std::make_unique<DomainDecompositionBuilder>(
1359 mdModules_->notifiers(),
1361 updateGroups.updateGroupingPerMoleculeType(),
1362 updateGroups.useUpdateGroups(),
1363 updateGroups.maxUpdateGroupRadius(),
1364 positionsFromStatePointer(globalState.get()),
1367 directGpuCommUsedWithGpuUpdate);
1371 /* PME, if used, is done on all nodes with 1D decomposition */
1372 cr->nnodes = cr->sizeOfDefaultCommunicator;
1373 cr->sim_nodeid = cr->rankInDefaultCommunicator;
1374 cr->nodeid = cr->rankInDefaultCommunicator;
1376 cr->duty = (DUTY_PP | DUTY_PME);
1378 if (inputrec->pbcType == PbcType::Screw)
1380 gmx_fatal(FARGS, "pbc=screw is only implemented with domain decomposition");
1384 // Produce the task assignment for this rank - done after DD is constructed
1385 GpuTaskAssignments gpuTaskAssignments = GpuTaskAssignmentsBuilder::build(
1387 userGpuTaskAssignment,
1389 simulationCommunicator,
1397 thisRankHasDuty(cr, DUTY_PP),
1398 // TODO cr->duty & DUTY_PME should imply that a PME
1399 // algorithm is active, but currently does not.
1400 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME));
1402 // Get the device handles for the modules, nullptr when no task is assigned.
1404 DeviceInformation* deviceInfo = gpuTaskAssignments.initDevice(&deviceId);
1406 // timing enabling - TODO put this in gpu_utils (even though generally this is just option handling?)
1407 bool useTiming = true;
1411 /* WARNING: CUDA timings are incorrect with multiple streams.
1412 * This is the main reason why they are disabled by default.
1414 // TODO: Consider turning on by default when we can detect nr of streams.
1415 useTiming = (getenv("GMX_ENABLE_GPU_TIMING") != nullptr);
1417 else if (GMX_GPU_OPENCL)
1419 useTiming = (getenv("GMX_DISABLE_GPU_TIMING") == nullptr);
1422 // TODO Currently this is always built, yet DD partition code
1423 // checks if it is built before using it. Probably it should
1424 // become an MDModule that is made only when another module
1425 // requires it (e.g. pull, CompEl, density fitting), so that we
1426 // don't update the local atom sets unilaterally every step.
1427 LocalAtomSetManager atomSets;
1430 // TODO Pass the GPU streams to ddBuilder to use in buffer
1431 // transfers (e.g. halo exchange)
1432 cr->dd = ddBuilder->build(&atomSets);
1433 // The builder's job is done, so destruct it
1434 ddBuilder.reset(nullptr);
1435 // Note that local state still does not exist yet.
1437 // Ensure that all atoms within the same update group are in the
1438 // same periodic image. Otherwise, a simulation that did not use
1439 // update groups (e.g. a single-rank simulation) cannot always be
1440 // correctly restarted in a way that does use update groups
1441 // (e.g. a multi-rank simulation).
1442 if (isSimulationMasterRank)
1444 const bool useUpdateGroups = cr->dd ? ddUsesUpdateGroups(*cr->dd) : false;
1445 if (useUpdateGroups)
1447 putUpdateGroupAtomsInSamePeriodicImage(*cr->dd, mtop, globalState->box, globalState->x);
1451 const bool printHostName = (cr->nnodes > 1);
1452 gpuTaskAssignments.reportGpuUsage(mdlog, printHostName, useGpuForBonded, pmeRunMode, useGpuForUpdate);
1454 const bool disableNonbondedCalculation = (getenv("GMX_NO_NONBONDED") != nullptr);
1455 if (disableNonbondedCalculation)
1457 /* turn off non-bonded calculations */
1458 GMX_LOG(mdlog.warning)
1461 "Found environment variable GMX_NO_NONBONDED.\n"
1462 "Disabling nonbonded calculations.");
1465 MdrunScheduleWorkload runScheduleWork;
1467 // Also populates the simulation constant workload description.
1468 // Note: currently the default duty is DUTY_PP | DUTY_PME for all simulations, including those without PME,
1469 // so this boolean is sufficient on all ranks to determine whether separate PME ranks are used,
1470 // but this will no longer be the case if cr->duty is changed for !EEL_PME(fr->ic->eeltype).
1471 const bool haveSeparatePmeRank = (!thisRankHasDuty(cr, DUTY_PP) || !thisRankHasDuty(cr, DUTY_PME));
1472 runScheduleWork.simulationWork = createSimulationWorkload(*inputrec,
1473 disableNonbondedCalculation,
1475 havePPDomainDecomposition(cr),
1476 haveSeparatePmeRank,
1483 std::unique_ptr<DeviceStreamManager> deviceStreamManager = nullptr;
1485 if (deviceInfo != nullptr)
1487 if (DOMAINDECOMP(cr) && thisRankHasDuty(cr, DUTY_PP))
1489 dd_setup_dlb_resource_sharing(cr, deviceId);
1491 deviceStreamManager = std::make_unique<DeviceStreamManager>(
1492 *deviceInfo, havePPDomainDecomposition(cr), runScheduleWork.simulationWork, useTiming);
1495 // If the user chose a task assignment, give them some hints
1496 // where appropriate.
1497 if (!userGpuTaskAssignment.empty())
1499 gpuTaskAssignments.logPerformanceHints(mdlog, numAvailableDevices);
1504 /* After possible communicator splitting in make_dd_communicators.
1505 * we can set up the intra/inter node communication.
1507 gmx_setup_nodecomm(fplog, cr);
1513 GMX_LOG(mdlog.warning)
1515 .appendTextFormatted(
1516 "This is simulation %d out of %d running as a composite GROMACS\n"
1517 "multi-simulation job. Setup for this simulation:\n",
1518 ms->simulationIndex_,
1519 ms->numSimulations_);
1521 GMX_LOG(mdlog.warning)
1522 .appendTextFormatted("Using %d MPI %s\n",
1525 cr->nnodes == 1 ? "thread" : "threads"
1527 cr->nnodes == 1 ? "process" : "processes"
1533 // If mdrun -pin auto honors any affinity setting that already
1534 // exists. If so, it is nice to provide feedback about whether
1535 // that existing affinity setting was from OpenMP or something
1536 // else, so we run this code both before and after we initialize
1537 // the OpenMP support.
1538 gmx_check_thread_affinity_set(mdlog, &hw_opt, hwinfo_->nthreads_hw_avail, FALSE);
1539 /* Check and update the number of OpenMP threads requested */
1540 checkAndUpdateRequestedNumOpenmpThreads(
1541 &hw_opt, *hwinfo_, cr, ms, physicalNodeComm.size_, pmeRunMode, mtop, *inputrec);
1543 gmx_omp_nthreads_init(mdlog,
1545 hwinfo_->nthreads_hw_avail,
1546 physicalNodeComm.size_,
1547 hw_opt.nthreads_omp,
1548 hw_opt.nthreads_omp_pme,
1549 !thisRankHasDuty(cr, DUTY_PP));
1551 const bool bEnableFPE = gmxShouldEnableFPExceptions();
1552 // FIXME - reconcile with gmx_feenableexcept() call from CommandLineModuleManager::run()
1555 gmx_feenableexcept();
1558 /* Now that we know the setup is consistent, check for efficiency */
1559 check_resource_division_efficiency(
1560 hwinfo_, gpuTaskAssignments.thisRankHasAnyGpuTask(), mdrunOptions.ntompOptionIsSet, cr, mdlog);
1562 /* getting number of PP/PME threads on this MPI / tMPI rank.
1563 PME: env variable should be read only on one node to make sure it is
1564 identical everywhere;
1566 const int numThreadsOnThisRank = thisRankHasDuty(cr, DUTY_PP)
1567 ? gmx_omp_nthreads_get(ModuleMultiThread::Nonbonded)
1568 : gmx_omp_nthreads_get(ModuleMultiThread::Pme);
1569 checkHardwareOversubscription(
1570 numThreadsOnThisRank, cr->nodeid, *hwinfo_->hardwareTopology, physicalNodeComm, mdlog);
1572 // Enable Peer access between GPUs where available
1573 // Only for DD, only master PP rank needs to perform setup, and only if thread MPI plus
1574 // any of the GPU communication features are active.
1575 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI
1576 && (runScheduleWork.simulationWork.useGpuHaloExchange
1577 || runScheduleWork.simulationWork.useGpuPmePpCommunication))
1579 setupGpuDevicePeerAccess(gpuTaskAssignments.deviceIdsAssigned(), mdlog);
1582 if (hw_opt.threadAffinity != ThreadAffinity::Off)
1584 /* Before setting affinity, check whether the affinity has changed
1585 * - which indicates that probably the OpenMP library has changed it
1586 * since we first checked).
1588 gmx_check_thread_affinity_set(mdlog, &hw_opt, hwinfo_->nthreads_hw_avail, TRUE);
1590 int numThreadsOnThisNode, intraNodeThreadOffset;
1591 analyzeThreadsOnThisNode(
1592 physicalNodeComm, numThreadsOnThisRank, &numThreadsOnThisNode, &intraNodeThreadOffset);
1594 /* Set the CPU affinity */
1595 gmx_set_thread_affinity(mdlog,
1598 *hwinfo_->hardwareTopology,
1599 numThreadsOnThisRank,
1600 numThreadsOnThisNode,
1601 intraNodeThreadOffset,
1605 if (mdrunOptions.timingOptions.resetStep > -1)
1610 "The -resetstep functionality is deprecated, and may be removed in a "
1613 std::unique_ptr<gmx_wallcycle> wcycle =
1614 wallcycle_init(fplog, mdrunOptions.timingOptions.resetStep, cr);
1618 /* Master synchronizes its value of reset_counters with all nodes
1619 * including PME only nodes */
1620 int64_t reset_counters = wcycle_get_reset_counters(wcycle.get());
1621 gmx_bcast(sizeof(reset_counters), &reset_counters, cr->mpi_comm_mysim);
1622 wcycle_set_reset_counters(wcycle.get(), reset_counters);
1625 // Membrane embedding must be initialized before we call init_forcerec()
1626 membedHolder.initializeMembed(fplog,
1633 &mdrunOptions.checkpointOptions.period);
1635 const bool thisRankHasPmeGpuTask = gpuTaskAssignments.thisRankHasPmeGpuTask();
1636 std::unique_ptr<MDAtoms> mdAtoms;
1637 std::unique_ptr<VirtualSitesHandler> vsite;
1640 if (thisRankHasDuty(cr, DUTY_PP))
1642 setupNotifier.notify(*cr);
1643 setupNotifier.notify(&atomSets);
1644 setupNotifier.notify(mtop);
1645 setupNotifier.notify(inputrec->pbcType);
1646 setupNotifier.notify(SimulationTimeStep{ inputrec->delta_t });
1647 /* Initiate forcerecord */
1648 fr = std::make_unique<t_forcerec>();
1649 fr->forceProviders = mdModules_->initForceProviders();
1650 init_forcerec(fplog,
1652 runScheduleWork.simulationWork,
1658 opt2fn("-table", filenames.size(), filenames.data()),
1659 opt2fn("-tablep", filenames.size(), filenames.data()),
1660 opt2fns("-tableb", filenames.size(), filenames.data()),
1662 // Dirty hack, for fixing disres and orires should be made mdmodules
1663 fr->fcdata->disres = disresdata;
1664 if (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0)
1666 fr->fcdata->orires = std::make_unique<t_oriresdata>(
1667 fplog, mtop, *inputrec, ms, globalState.get(), &atomSets);
1670 // Save a handle to device stream manager to use elsewhere in the code
1671 // TODO: Forcerec is not a correct place to store it.
1672 fr->deviceStreamManager = deviceStreamManager.get();
1674 if (runScheduleWork.simulationWork.useGpuPmePpCommunication && !thisRankHasDuty(cr, DUTY_PME))
1677 deviceStreamManager != nullptr,
1678 "GPU device stream manager should be valid in order to use PME-PP direct "
1681 deviceStreamManager->streamIsValid(DeviceStreamType::PmePpTransfer),
1682 "GPU PP-PME stream should be valid in order to use GPU PME-PP direct "
1684 fr->pmePpCommGpu = std::make_unique<gmx::PmePpCommGpu>(
1687 &cr->dd->pmeForceReceiveBuffer,
1688 deviceStreamManager->context(),
1689 deviceStreamManager->stream(DeviceStreamType::PmePpTransfer));
1692 fr->nbv = Nbnxm::init_nb_verlet(mdlog,
1697 runScheduleWork.simulationWork.useGpuNonbonded,
1698 deviceStreamManager.get(),
1702 // TODO: Move the logic below to a GPU bonded builder
1703 if (runScheduleWork.simulationWork.useGpuBonded)
1705 GMX_RELEASE_ASSERT(deviceStreamManager != nullptr,
1706 "GPU device stream manager should be valid in order to use GPU "
1707 "version of bonded forces.");
1708 fr->listedForcesGpu = std::make_unique<ListedForcesGpu>(
1710 fr->ic->epsfac * fr->fudgeQQ,
1711 deviceStreamManager->context(),
1712 deviceStreamManager->bondedStream(havePPDomainDecomposition(cr)),
1715 fr->longRangeNonbondeds = std::make_unique<CpuPpLongRangeNonbondeds>(fr->n_tpi,
1716 fr->ic->ewaldcoeff_q,
1726 /* Initialize the mdAtoms structure.
1727 * mdAtoms is not filled with atom data,
1728 * as this can not be done now with domain decomposition.
1730 mdAtoms = makeMDAtoms(fplog, mtop, *inputrec, thisRankHasPmeGpuTask);
1731 if (globalState && thisRankHasPmeGpuTask)
1733 // The pinning of coordinates in the global state object works, because we only use
1734 // PME on GPU without DD or on a separate PME rank, and because the local state pointer
1735 // points to the global state object without DD.
1736 // FIXME: MD and EM separately set up the local state - this should happen in the same
1737 // function, which should also perform the pinning.
1738 changePinningPolicy(&globalState->x, pme_get_pinning_policy());
1741 /* Initialize the virtual site communication */
1742 vsite = makeVirtualSitesHandler(
1743 mtop, cr, fr->pbcType, updateGroups.updateGroupingPerMoleculeType());
1745 calc_shifts(box, fr->shift_vec);
1747 /* With periodic molecules the charge groups should be whole at start up
1748 * and the virtual sites should not be far from their proper positions.
1750 if (!inputrec->bContinuation && MASTER(cr)
1751 && !(inputrec->pbcType != PbcType::No && inputrec->bPeriodicMols))
1753 /* Make molecules whole at start of run */
1754 if (fr->pbcType != PbcType::No)
1756 do_pbc_first_mtop(fplog, inputrec->pbcType, box, &mtop, globalState->x.rvec_array());
1760 /* Correct initial vsite positions are required
1761 * for the initial distribution in the domain decomposition
1762 * and for the initial shell prediction.
1764 constructVirtualSitesGlobal(mtop, globalState->x);
1767 // Make the DD reverse topology, now that any vsites that are present are available
1768 if (DOMAINDECOMP(cr))
1770 dd_make_reverse_top(fplog, cr->dd, mtop, vsite.get(), *inputrec, domdecOptions.ddBondedChecking);
1773 if (EEL_PME(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
1775 ewaldcoeff_q = fr->ic->ewaldcoeff_q;
1776 ewaldcoeff_lj = fr->ic->ewaldcoeff_lj;
1781 /* This is a PME only node */
1783 GMX_ASSERT(globalState == nullptr,
1784 "We don't need the state on a PME only rank and expect it to be unitialized");
1786 ewaldcoeff_q = calc_ewaldcoeff_q(inputrec->rcoulomb, inputrec->ewald_rtol);
1787 ewaldcoeff_lj = calc_ewaldcoeff_lj(inputrec->rvdw, inputrec->ewald_rtol_lj);
1790 gmx_pme_t* sepPmeData = nullptr;
1791 // This reference hides the fact that PME data is owned by runner on PME-only ranks and by forcerec on other ranks
1792 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr),
1793 "Double-checking that only PME-only ranks have no forcerec");
1794 gmx_pme_t*& pmedata = fr ? fr->pmedata : sepPmeData;
1796 // TODO should live in ewald module once its testing is improved
1798 // Later, this program could contain kernels that might be later
1799 // re-used as auto-tuning progresses, or subsequent simulations
1801 PmeGpuProgramStorage pmeGpuProgram;
1802 if (thisRankHasPmeGpuTask)
1805 (deviceStreamManager != nullptr),
1806 "GPU device stream manager should be initialized in order to use GPU for PME.");
1807 GMX_RELEASE_ASSERT((deviceInfo != nullptr),
1808 "GPU device should be initialized in order to use GPU for PME.");
1809 pmeGpuProgram = buildPmeGpuProgram(deviceStreamManager->context());
1812 /* Initiate PME if necessary,
1813 * either on all nodes or on dedicated PME nodes only. */
1814 if (EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype))
1816 if (mdAtoms && mdAtoms->mdatoms())
1818 nChargePerturbed = mdAtoms->mdatoms()->nChargePerturbed;
1819 if (EVDW_PME(inputrec->vdwtype))
1821 nTypePerturbed = mdAtoms->mdatoms()->nTypePerturbed;
1824 if (cr->npmenodes > 0)
1826 /* The PME only nodes need to know nChargePerturbed(FEP on Q) and nTypePerturbed(FEP on LJ)*/
1827 gmx_bcast(sizeof(nChargePerturbed), &nChargePerturbed, cr->mpi_comm_mysim);
1828 gmx_bcast(sizeof(nTypePerturbed), &nTypePerturbed, cr->mpi_comm_mysim);
1831 if (thisRankHasDuty(cr, DUTY_PME))
1835 // TODO: This should be in the builder.
1836 GMX_RELEASE_ASSERT(!runScheduleWork.simulationWork.useGpuPme
1837 || (deviceStreamManager != nullptr),
1838 "Device stream manager should be valid in order to use GPU "
1841 !runScheduleWork.simulationWork.useGpuPme
1842 || deviceStreamManager->streamIsValid(DeviceStreamType::Pme),
1843 "GPU PME stream should be valid in order to use GPU version of PME.");
1845 const DeviceContext* deviceContext = runScheduleWork.simulationWork.useGpuPme
1846 ? &deviceStreamManager->context()
1848 const DeviceStream* pmeStream =
1849 runScheduleWork.simulationWork.useGpuPme
1850 ? &deviceStreamManager->stream(DeviceStreamType::Pme)
1853 pmedata = gmx_pme_init(cr,
1854 getNumPmeDomains(cr->dd),
1856 nChargePerturbed != 0,
1857 nTypePerturbed != 0,
1858 mdrunOptions.reproducible,
1861 gmx_omp_nthreads_get(ModuleMultiThread::Pme),
1866 pmeGpuProgram.get(),
1869 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1874 if (EI_DYNAMICS(inputrec->eI))
1876 /* Turn on signal handling on all nodes */
1878 * (A user signal from the PME nodes (if any)
1879 * is communicated to the PP nodes.
1881 signal_handler_install();
1884 pull_t* pull_work = nullptr;
1885 if (thisRankHasDuty(cr, DUTY_PP))
1887 /* Assumes uniform use of the number of OpenMP threads */
1888 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(ModuleMultiThread::Default));
1890 if (inputrec->bPull)
1892 /* Initialize pull code */
1893 pull_work = init_pull(fplog,
1894 inputrec->pull.get(),
1899 inputrec->fepvals->init_lambda);
1900 if (inputrec->pull->bXOutAverage || inputrec->pull->bFOutAverage)
1902 initPullHistory(pull_work, &observablesHistory);
1904 if (EI_DYNAMICS(inputrec->eI) && MASTER(cr))
1906 init_pull_output_files(pull_work, filenames.size(), filenames.data(), oenv, startingBehavior);
1910 std::unique_ptr<EnforcedRotation> enforcedRotation;
1913 /* Initialize enforced rotation code */
1914 enforcedRotation = init_rot(fplog,
1927 t_swap* swap = nullptr;
1928 if (inputrec->eSwapCoords != SwapType::No)
1930 /* Initialize ion swapping code */
1931 swap = init_swapcoords(fplog,
1933 opt2fn_master("-swap", filenames.size(), filenames.data(), cr),
1936 &observablesHistory,
1944 /* Let makeConstraints know whether we have essential dynamics constraints. */
1945 auto constr = makeConstraints(mtop,
1948 doEssentialDynamics,
1951 updateGroups.useUpdateGroups(),
1957 /* Energy terms and groups */
1958 gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
1959 inputrec->fepvals->n_lambda);
1961 // cos acceleration is only supported by md, but older tpr
1962 // files might still combine it with other integrators
1963 GMX_RELEASE_ASSERT(inputrec->cos_accel == 0.0 || inputrec->eI == IntegrationAlgorithm::MD,
1964 "cos_acceleration is only supported by integrator=md");
1966 /* Kinetic energy data */
1967 gmx_ekindata_t ekind(inputrec->opts.ngtc,
1968 inputrec->cos_accel,
1969 gmx_omp_nthreads_get(ModuleMultiThread::Update));
1971 /* Set up interactive MD (IMD) */
1972 auto imdSession = makeImdSession(inputrec.get(),
1979 MASTER(cr) ? globalState->x : gmx::ArrayRef<gmx::RVec>(),
1983 mdrunOptions.imdOptions,
1986 if (DOMAINDECOMP(cr))
1988 GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
1989 /* This call is not included in init_domain_decomposition
1990 * because fr->atomInfoForEachMoleculeBlock is set later.
1992 makeBondedLinks(cr->dd, mtop, fr->atomInfoForEachMoleculeBlock);
1995 if (runScheduleWork.simulationWork.useGpuBufferOps)
1997 fr->gpuForceReduction[gmx::AtomLocality::Local] = std::make_unique<gmx::GpuForceReduction>(
1998 deviceStreamManager->context(),
1999 deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedLocal),
2001 fr->gpuForceReduction[gmx::AtomLocality::NonLocal] = std::make_unique<gmx::GpuForceReduction>(
2002 deviceStreamManager->context(),
2003 deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedNonLocal),
2007 std::unique_ptr<gmx::StatePropagatorDataGpu> stateGpu;
2008 if (gpusWereDetected
2009 && ((runScheduleWork.simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME))
2010 || runScheduleWork.simulationWork.useGpuBufferOps))
2012 GpuApiCallBehavior transferKind =
2013 (inputrec->eI == IntegrationAlgorithm::MD && !doRerun && !useModularSimulator)
2014 ? GpuApiCallBehavior::Async
2015 : GpuApiCallBehavior::Sync;
2016 GMX_RELEASE_ASSERT(deviceStreamManager != nullptr,
2017 "GPU device stream manager should be initialized to use GPU.");
2018 stateGpu = std::make_unique<gmx::StatePropagatorDataGpu>(
2019 *deviceStreamManager, transferKind, pme_gpu_get_block_size(fr->pmedata), wcycle.get());
2020 fr->stateGpu = stateGpu.get();
2023 GMX_ASSERT(stopHandlerBuilder_, "Runner must provide StopHandlerBuilder to simulator.");
2024 SimulatorBuilder simulatorBuilder;
2026 simulatorBuilder.add(SimulatorStateData(globalState.get(), &observablesHistory, &enerd, &ekind));
2027 simulatorBuilder.add(std::move(membedHolder));
2028 simulatorBuilder.add(std::move(stopHandlerBuilder_));
2029 simulatorBuilder.add(SimulatorConfig(mdrunOptions, startingBehavior, &runScheduleWork));
2032 simulatorBuilder.add(SimulatorEnv(fplog, cr, ms, mdlog, oenv, &observablesReducerBuilder));
2033 simulatorBuilder.add(Profiling(&nrnb, walltime_accounting, wcycle.get()));
2034 simulatorBuilder.add(ConstraintsParam(
2035 constr.get(), enforcedRotation ? enforcedRotation->getLegacyEnfrot() : nullptr, vsite.get()));
2036 // TODO: Separate `fr` to a separate add, and make the `build` handle the coupling sensibly.
2037 simulatorBuilder.add(LegacyInput(
2038 static_cast<int>(filenames.size()), filenames.data(), inputrec.get(), fr.get()));
2039 simulatorBuilder.add(ReplicaExchangeParameters(replExParams));
2040 simulatorBuilder.add(InteractiveMD(imdSession.get()));
2041 simulatorBuilder.add(SimulatorModules(mdModules_->outputProvider(), mdModules_->notifiers()));
2042 simulatorBuilder.add(CenterOfMassPulling(pull_work));
2043 // Todo move to an MDModule
2044 simulatorBuilder.add(IonSwapping(swap));
2045 simulatorBuilder.add(TopologyData(mtop, mdAtoms.get()));
2046 simulatorBuilder.add(BoxDeformationHandle(deform.get()));
2047 simulatorBuilder.add(std::move(modularSimulatorCheckpointData));
2049 // build and run simulator object based on user-input
2050 auto simulator = simulatorBuilder.build(useModularSimulator);
2053 if (fr->pmePpCommGpu)
2055 // destroy object since it is no longer required. (This needs to be done while the GPU context still exists.)
2056 fr->pmePpCommGpu.reset();
2059 if (inputrec->bPull)
2061 finish_pull(pull_work);
2063 finish_swapcoords(swap);
2067 GMX_RELEASE_ASSERT(pmedata, "pmedata was NULL while cr->duty was not DUTY_PP");
2069 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(ModuleMultiThread::Pme));
2070 gmx_pmeonly(pmedata,
2074 walltime_accounting,
2077 runScheduleWork.simulationWork.useGpuPmePpCommunication,
2078 deviceStreamManager.get());
2081 wallcycle_stop(wcycle.get(), WallCycleCounter::Run);
2083 /* Finish up, write some stuff
2084 * if rerunMD, don't write last frame again
2092 walltime_accounting,
2093 fr ? fr->nbv.get() : nullptr,
2095 EI_DYNAMICS(inputrec->eI) && !isMultiSim(ms));
2098 deviceStreamManager.reset(nullptr);
2102 gmx_pme_destroy(pmedata);
2106 // FIXME: this is only here to manually unpin mdAtoms->chargeA_ and state->x,
2107 // before we destroy the GPU context(s)
2108 // Pinned buffers are associated with contexts in CUDA.
2109 // As soon as we destroy GPU contexts after mdrunner() exits, these lines should go.
2110 mdAtoms.reset(nullptr);
2111 globalState.reset(nullptr);
2112 mdModules_.reset(nullptr); // destruct force providers here as they might also use the GPU
2113 fr.reset(nullptr); // destruct forcerec before gpu
2114 // TODO convert to C++ so we can get rid of these frees
2117 if (!hwinfo_->deviceInfoList.empty())
2119 /* stop the GPU profiler (only CUDA) */
2123 /* With tMPI we need to wait for all ranks to finish deallocation before
2124 * destroying the CUDA context as some tMPI ranks may be sharing
2127 * This is not a concern in OpenCL where we use one context per rank.
2129 * Note: it is safe to not call the barrier on the ranks which do not use GPU,
2130 * but it is easier and more futureproof to call it on the whole node.
2132 * Note that this function needs to be called even if GPUs are not used
2133 * in this run because the PME ranks have no knowledge of whether GPUs
2134 * are used or not, but all ranks need to enter the barrier below.
2135 * \todo Remove this physical node barrier after making sure
2136 * that it's not needed anymore (with a shared GPU run).
2140 physicalNodeComm.barrier();
2143 if (!devFlags.usingCudaAwareMpi)
2145 // Don't reset GPU in case of CUDA-AWARE MPI
2146 // UCX creates CUDA buffers which are cleaned-up as part of MPI_Finalize()
2147 // resetting the device before MPI_Finalize() results in crashes inside UCX
2148 releaseDevice(deviceInfo);
2151 /* Does what it says */
2152 print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
2153 walltime_accounting_destroy(walltime_accounting);
2155 // Ensure log file content is written
2158 gmx_fio_flush(logFileHandle);
2161 /* Reset FPEs (important for unit tests) by disabling them. Assumes no
2162 * exceptions were enabled before function was called. */
2165 gmx_fedisableexcept();
2168 auto rc = static_cast<int>(gmx_get_stop_condition());
2171 /* we need to join all threads. The sub-threads join when they
2172 exit this function, but the master thread needs to be told to
2182 Mdrunner::~Mdrunner()
2184 // Clean up of the Manager.
2185 // This will end up getting called on every thread-MPI rank, which is unnecessary,
2186 // but okay as long as threads synchronize some time before adding or accessing
2187 // a new set of restraints.
2188 if (restraintManager_)
2190 restraintManager_->clear();
2191 GMX_ASSERT(restraintManager_->countRestraints() == 0,
2192 "restraints added during runner life time should be cleared at runner "
2197 void Mdrunner::addPotential(std::shared_ptr<gmx::IRestraintPotential> puller, const std::string& name)
2199 GMX_ASSERT(restraintManager_, "Mdrunner must have a restraint manager.");
2200 // Not sure if this should be logged through the md logger or something else,
2201 // but it is helpful to have some sort of INFO level message sent somewhere.
2202 // std::cout << "Registering restraint named " << name << std::endl;
2204 // When multiple restraints are used, it may be wasteful to register them separately.
2205 // Maybe instead register an entire Restraint Manager as a force provider.
2206 restraintManager_->addToSpec(std::move(puller), name);
2209 Mdrunner::Mdrunner(std::unique_ptr<MDModules> mdModules) : mdModules_(std::move(mdModules)) {}
2211 Mdrunner::Mdrunner(Mdrunner&&) noexcept = default;
2213 //NOLINTNEXTLINE(performance-noexcept-move-constructor) working around GCC bug 58265 in CentOS 7
2214 Mdrunner& Mdrunner::operator=(Mdrunner&& /*handle*/) noexcept(BUGFREE_NOEXCEPT_STRING) = default;
2216 class Mdrunner::BuilderImplementation
2219 BuilderImplementation() = delete;
2220 BuilderImplementation(std::unique_ptr<MDModules> mdModules, compat::not_null<SimulationContext*> context);
2221 ~BuilderImplementation();
2223 BuilderImplementation& setExtraMdrunOptions(const MdrunOptions& options,
2224 real forceWarningThreshold,
2225 StartingBehavior startingBehavior);
2227 void addHardwareDetectionResult(const gmx_hw_info_t* hwinfo);
2229 void addDomdec(const DomdecOptions& options);
2231 void addInput(SimulationInputHandle inputHolder);
2233 void addVerletList(int nstlist);
2235 void addReplicaExchange(const ReplicaExchangeParameters& params);
2237 void addNonBonded(const char* nbpu_opt);
2239 void addPME(const char* pme_opt_, const char* pme_fft_opt_);
2241 void addBondedTaskAssignment(const char* bonded_opt);
2243 void addUpdateTaskAssignment(const char* update_opt);
2245 void addHardwareOptions(const gmx_hw_opt_t& hardwareOptions);
2247 void addFilenames(ArrayRef<const t_filenm> filenames);
2249 void addOutputEnvironment(gmx_output_env_t* outputEnvironment);
2251 void addLogFile(t_fileio* logFileHandle);
2253 void addStopHandlerBuilder(std::unique_ptr<StopHandlerBuilder> builder);
2258 // Default parameters copied from runner.h
2259 // \todo Clarify source(s) of default parameters.
2261 const char* nbpu_opt_ = nullptr;
2262 const char* pme_opt_ = nullptr;
2263 const char* pme_fft_opt_ = nullptr;
2264 const char* bonded_opt_ = nullptr;
2265 const char* update_opt_ = nullptr;
2267 MdrunOptions mdrunOptions_;
2269 DomdecOptions domdecOptions_;
2271 ReplicaExchangeParameters replicaExchangeParameters_;
2273 //! Command-line override for the duration of a neighbor list with the Verlet scheme.
2276 //! World communicator, used for hardware detection and task assignment
2277 MPI_Comm libraryWorldCommunicator_ = MPI_COMM_NULL;
2279 //! Multisim communicator handle.
2280 gmx_multisim_t* multiSimulation_;
2282 //! mdrun communicator
2283 MPI_Comm simulationCommunicator_ = MPI_COMM_NULL;
2285 //! Print a warning if any force is larger than this (in kJ/mol nm).
2286 real forceWarningThreshold_ = -1;
2288 //! Whether the simulation will start afresh, or restart with/without appending.
2289 StartingBehavior startingBehavior_ = StartingBehavior::NewSimulation;
2291 //! The modules that comprise the functionality of mdrun.
2292 std::unique_ptr<MDModules> mdModules_;
2294 //! Detected hardware.
2295 const gmx_hw_info_t* hwinfo_ = nullptr;
2297 //! \brief Parallelism information.
2298 gmx_hw_opt_t hardwareOptions_;
2300 //! filename options for simulation.
2301 ArrayRef<const t_filenm> filenames_;
2303 /*! \brief Handle to output environment.
2305 * \todo gmx_output_env_t needs lifetime management.
2307 gmx_output_env_t* outputEnvironment_ = nullptr;
2309 /*! \brief Non-owning handle to MD log file.
2311 * \todo Context should own output facilities for client.
2312 * \todo Improve log file handle management.
2314 * Code managing the FILE* relies on the ability to set it to
2315 * nullptr to check whether the filehandle is valid.
2317 t_fileio* logFileHandle_ = nullptr;
2320 * \brief Builder for simulation stop signal handler.
2322 std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder_ = nullptr;
2325 * \brief Sources for initial simulation state.
2327 * See issue #3652 for near-term refinements to the SimulationInput interface.
2329 * See issue #3379 for broader discussion on API aspects of simulation inputs and outputs.
2331 SimulationInputHandle inputHolder_;
2334 Mdrunner::BuilderImplementation::BuilderImplementation(std::unique_ptr<MDModules> mdModules,
2335 compat::not_null<SimulationContext*> context) :
2336 mdModules_(std::move(mdModules))
2338 libraryWorldCommunicator_ = context->libraryWorldCommunicator_;
2339 simulationCommunicator_ = context->simulationCommunicator_;
2340 multiSimulation_ = context->multiSimulation_.get();
2343 Mdrunner::BuilderImplementation::~BuilderImplementation() = default;
2345 Mdrunner::BuilderImplementation&
2346 Mdrunner::BuilderImplementation::setExtraMdrunOptions(const MdrunOptions& options,
2347 const real forceWarningThreshold,
2348 const StartingBehavior startingBehavior)
2350 mdrunOptions_ = options;
2351 forceWarningThreshold_ = forceWarningThreshold;
2352 startingBehavior_ = startingBehavior;
2356 void Mdrunner::BuilderImplementation::addDomdec(const DomdecOptions& options)
2358 domdecOptions_ = options;
2361 void Mdrunner::BuilderImplementation::addVerletList(int nstlist)
2366 void Mdrunner::BuilderImplementation::addReplicaExchange(const ReplicaExchangeParameters& params)
2368 replicaExchangeParameters_ = params;
2371 Mdrunner Mdrunner::BuilderImplementation::build()
2373 auto newRunner = Mdrunner(std::move(mdModules_));
2375 newRunner.mdrunOptions = mdrunOptions_;
2376 newRunner.pforce = forceWarningThreshold_;
2377 newRunner.startingBehavior = startingBehavior_;
2378 newRunner.domdecOptions = domdecOptions_;
2380 // \todo determine an invariant to check or confirm that all gmx_hw_opt_t objects are valid
2381 newRunner.hw_opt = hardwareOptions_;
2383 // No invariant to check. This parameter exists to optionally override other behavior.
2384 newRunner.nstlist_cmdline = nstlist_;
2386 newRunner.replExParams = replicaExchangeParameters_;
2388 newRunner.filenames = filenames_;
2390 newRunner.libraryWorldCommunicator = libraryWorldCommunicator_;
2392 newRunner.simulationCommunicator = simulationCommunicator_;
2394 // nullptr is a valid value for the multisim handle
2395 newRunner.ms = multiSimulation_;
2399 newRunner.hwinfo_ = hwinfo_;
2403 GMX_THROW(gmx::APIError(
2404 "MdrunnerBuilder::addHardwareDetectionResult() is required before build()"));
2409 newRunner.inputHolder_ = std::move(inputHolder_);
2413 GMX_THROW(gmx::APIError("MdrunnerBuilder::addInput() is required before build()."));
2416 // \todo Clarify ownership and lifetime management for gmx_output_env_t
2417 // \todo Update sanity checking when output environment has clearly specified invariants.
2418 // Initialization and default values for oenv are not well specified in the current version.
2419 if (outputEnvironment_)
2421 newRunner.oenv = outputEnvironment_;
2425 GMX_THROW(gmx::APIError(
2426 "MdrunnerBuilder::addOutputEnvironment() is required before build()"));
2429 newRunner.logFileHandle = logFileHandle_;
2433 newRunner.nbpu_opt = nbpu_opt_;
2437 GMX_THROW(gmx::APIError("MdrunnerBuilder::addNonBonded() is required before build()"));
2440 if (pme_opt_ && pme_fft_opt_)
2442 newRunner.pme_opt = pme_opt_;
2443 newRunner.pme_fft_opt = pme_fft_opt_;
2447 GMX_THROW(gmx::APIError("MdrunnerBuilder::addElectrostatics() is required before build()"));
2452 newRunner.bonded_opt = bonded_opt_;
2456 GMX_THROW(gmx::APIError(
2457 "MdrunnerBuilder::addBondedTaskAssignment() is required before build()"));
2462 newRunner.update_opt = update_opt_;
2466 GMX_THROW(gmx::APIError(
2467 "MdrunnerBuilder::addUpdateTaskAssignment() is required before build() "));
2471 newRunner.restraintManager_ = std::make_unique<gmx::RestraintManager>();
2473 if (stopHandlerBuilder_)
2475 newRunner.stopHandlerBuilder_ = std::move(stopHandlerBuilder_);
2479 newRunner.stopHandlerBuilder_ = std::make_unique<StopHandlerBuilder>();
2485 void Mdrunner::BuilderImplementation::addHardwareDetectionResult(const gmx_hw_info_t* hwinfo)
2490 void Mdrunner::BuilderImplementation::addNonBonded(const char* nbpu_opt)
2492 nbpu_opt_ = nbpu_opt;
2495 void Mdrunner::BuilderImplementation::addPME(const char* pme_opt, const char* pme_fft_opt)
2498 pme_fft_opt_ = pme_fft_opt;
2501 void Mdrunner::BuilderImplementation::addBondedTaskAssignment(const char* bonded_opt)
2503 bonded_opt_ = bonded_opt;
2506 void Mdrunner::BuilderImplementation::addUpdateTaskAssignment(const char* update_opt)
2508 update_opt_ = update_opt;
2511 void Mdrunner::BuilderImplementation::addHardwareOptions(const gmx_hw_opt_t& hardwareOptions)
2513 hardwareOptions_ = hardwareOptions;
2516 void Mdrunner::BuilderImplementation::addFilenames(ArrayRef<const t_filenm> filenames)
2518 filenames_ = filenames;
2521 void Mdrunner::BuilderImplementation::addOutputEnvironment(gmx_output_env_t* outputEnvironment)
2523 outputEnvironment_ = outputEnvironment;
2526 void Mdrunner::BuilderImplementation::addLogFile(t_fileio* logFileHandle)
2528 logFileHandle_ = logFileHandle;
2531 void Mdrunner::BuilderImplementation::addStopHandlerBuilder(std::unique_ptr<StopHandlerBuilder> builder)
2533 stopHandlerBuilder_ = std::move(builder);
2536 void Mdrunner::BuilderImplementation::addInput(SimulationInputHandle inputHolder)
2538 inputHolder_ = std::move(inputHolder);
2541 MdrunnerBuilder::MdrunnerBuilder(std::unique_ptr<MDModules> mdModules,
2542 compat::not_null<SimulationContext*> context) :
2543 impl_{ std::make_unique<Mdrunner::BuilderImplementation>(std::move(mdModules), context) }
2547 MdrunnerBuilder::~MdrunnerBuilder() = default;
2549 MdrunnerBuilder& MdrunnerBuilder::addHardwareDetectionResult(const gmx_hw_info_t* hwinfo)
2551 impl_->addHardwareDetectionResult(hwinfo);
2555 MdrunnerBuilder& MdrunnerBuilder::addSimulationMethod(const MdrunOptions& options,
2556 real forceWarningThreshold,
2557 const StartingBehavior startingBehavior)
2559 impl_->setExtraMdrunOptions(options, forceWarningThreshold, startingBehavior);
2563 MdrunnerBuilder& MdrunnerBuilder::addDomainDecomposition(const DomdecOptions& options)
2565 impl_->addDomdec(options);
2569 MdrunnerBuilder& MdrunnerBuilder::addNeighborList(int nstlist)
2571 impl_->addVerletList(nstlist);
2575 MdrunnerBuilder& MdrunnerBuilder::addReplicaExchange(const ReplicaExchangeParameters& params)
2577 impl_->addReplicaExchange(params);
2581 MdrunnerBuilder& MdrunnerBuilder::addNonBonded(const char* nbpu_opt)
2583 impl_->addNonBonded(nbpu_opt);
2587 MdrunnerBuilder& MdrunnerBuilder::addElectrostatics(const char* pme_opt, const char* pme_fft_opt)
2589 // The builder method may become more general in the future, but in this version,
2590 // parameters for PME electrostatics are both required and the only parameters
2592 if (pme_opt && pme_fft_opt)
2594 impl_->addPME(pme_opt, pme_fft_opt);
2599 gmx::InvalidInputError("addElectrostatics() arguments must be non-null pointers."));
2604 MdrunnerBuilder& MdrunnerBuilder::addBondedTaskAssignment(const char* bonded_opt)
2606 impl_->addBondedTaskAssignment(bonded_opt);
2610 MdrunnerBuilder& MdrunnerBuilder::addUpdateTaskAssignment(const char* update_opt)
2612 impl_->addUpdateTaskAssignment(update_opt);
2616 Mdrunner MdrunnerBuilder::build()
2618 return impl_->build();
2621 MdrunnerBuilder& MdrunnerBuilder::addHardwareOptions(const gmx_hw_opt_t& hardwareOptions)
2623 impl_->addHardwareOptions(hardwareOptions);
2627 MdrunnerBuilder& MdrunnerBuilder::addFilenames(ArrayRef<const t_filenm> filenames)
2629 impl_->addFilenames(filenames);
2633 MdrunnerBuilder& MdrunnerBuilder::addOutputEnvironment(gmx_output_env_t* outputEnvironment)
2635 impl_->addOutputEnvironment(outputEnvironment);
2639 MdrunnerBuilder& MdrunnerBuilder::addLogFile(t_fileio* logFileHandle)
2641 impl_->addLogFile(logFileHandle);
2645 MdrunnerBuilder& MdrunnerBuilder::addStopHandlerBuilder(std::unique_ptr<StopHandlerBuilder> builder)
2647 impl_->addStopHandlerBuilder(std::move(builder));
2651 MdrunnerBuilder& MdrunnerBuilder::addInput(SimulationInputHandle input)
2653 impl_->addInput(std::move(input));
2657 MdrunnerBuilder::MdrunnerBuilder(MdrunnerBuilder&&) noexcept = default;
2659 MdrunnerBuilder& MdrunnerBuilder::operator=(MdrunnerBuilder&&) noexcept = default;