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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/partition.h"
66 #include "gromacs/ewald/ewald_utils.h"
67 #include "gromacs/ewald/pme_gpu_program.h"
68 #include "gromacs/ewald/pme_only.h"
69 #include "gromacs/ewald/pme_pp_comm_gpu.h"
70 #include "gromacs/fileio/checkpoint.h"
71 #include "gromacs/fileio/gmxfio.h"
72 #include "gromacs/fileio/oenv.h"
73 #include "gromacs/fileio/tpxio.h"
74 #include "gromacs/gmxlib/network.h"
75 #include "gromacs/gmxlib/nrnb.h"
76 #include "gromacs/gpu_utils/device_context.h"
77 #include "gromacs/gpu_utils/device_stream_manager.h"
78 #include "gromacs/hardware/cpuinfo.h"
79 #include "gromacs/hardware/detecthardware.h"
80 #include "gromacs/hardware/device_management.h"
81 #include "gromacs/hardware/printhardware.h"
82 #include "gromacs/imd/imd.h"
83 #include "gromacs/listed_forces/disre.h"
84 #include "gromacs/listed_forces/gpubonded.h"
85 #include "gromacs/listed_forces/listed_forces.h"
86 #include "gromacs/listed_forces/orires.h"
87 #include "gromacs/math/functions.h"
88 #include "gromacs/math/utilities.h"
89 #include "gromacs/math/vec.h"
90 #include "gromacs/mdlib/boxdeformation.h"
91 #include "gromacs/mdlib/broadcaststructs.h"
92 #include "gromacs/mdlib/calc_verletbuf.h"
93 #include "gromacs/mdlib/dispersioncorrection.h"
94 #include "gromacs/mdlib/enerdata_utils.h"
95 #include "gromacs/mdlib/force.h"
96 #include "gromacs/mdlib/forcerec.h"
97 #include "gromacs/mdlib/gmx_omp_nthreads.h"
98 #include "gromacs/mdlib/makeconstraints.h"
99 #include "gromacs/mdlib/md_support.h"
100 #include "gromacs/mdlib/mdatoms.h"
101 #include "gromacs/mdlib/sighandler.h"
102 #include "gromacs/mdlib/stophandler.h"
103 #include "gromacs/mdlib/tgroup.h"
104 #include "gromacs/mdlib/updategroups.h"
105 #include "gromacs/mdlib/vsite.h"
106 #include "gromacs/mdrun/mdmodules.h"
107 #include "gromacs/mdrun/simulationcontext.h"
108 #include "gromacs/mdrun/simulationinput.h"
109 #include "gromacs/mdrun/simulationinputhandle.h"
110 #include "gromacs/mdrunutility/handlerestart.h"
111 #include "gromacs/mdrunutility/logging.h"
112 #include "gromacs/mdrunutility/multisim.h"
113 #include "gromacs/mdrunutility/printtime.h"
114 #include "gromacs/mdrunutility/threadaffinity.h"
115 #include "gromacs/mdtypes/checkpointdata.h"
116 #include "gromacs/mdtypes/commrec.h"
117 #include "gromacs/mdtypes/enerdata.h"
118 #include "gromacs/mdtypes/fcdata.h"
119 #include "gromacs/mdtypes/forcerec.h"
120 #include "gromacs/mdtypes/group.h"
121 #include "gromacs/mdtypes/inputrec.h"
122 #include "gromacs/mdtypes/interaction_const.h"
123 #include "gromacs/mdtypes/md_enums.h"
124 #include "gromacs/mdtypes/mdatom.h"
125 #include "gromacs/mdtypes/mdrunoptions.h"
126 #include "gromacs/mdtypes/observableshistory.h"
127 #include "gromacs/mdtypes/simulation_workload.h"
128 #include "gromacs/mdtypes/state.h"
129 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
130 #include "gromacs/modularsimulator/modularsimulator.h"
131 #include "gromacs/nbnxm/gpu_data_mgmt.h"
132 #include "gromacs/nbnxm/nbnxm.h"
133 #include "gromacs/nbnxm/pairlist_tuning.h"
134 #include "gromacs/pbcutil/pbc.h"
135 #include "gromacs/pulling/output.h"
136 #include "gromacs/pulling/pull.h"
137 #include "gromacs/pulling/pull_rotation.h"
138 #include "gromacs/restraint/manager.h"
139 #include "gromacs/restraint/restraintmdmodule.h"
140 #include "gromacs/restraint/restraintpotential.h"
141 #include "gromacs/swap/swapcoords.h"
142 #include "gromacs/taskassignment/decidegpuusage.h"
143 #include "gromacs/taskassignment/decidesimulationworkload.h"
144 #include "gromacs/taskassignment/resourcedivision.h"
145 #include "gromacs/taskassignment/taskassignment.h"
146 #include "gromacs/taskassignment/usergpuids.h"
147 #include "gromacs/timing/gpu_timing.h"
148 #include "gromacs/timing/wallcycle.h"
149 #include "gromacs/timing/wallcyclereporting.h"
150 #include "gromacs/topology/mtop_util.h"
151 #include "gromacs/trajectory/trajectoryframe.h"
152 #include "gromacs/utility/basenetwork.h"
153 #include "gromacs/utility/cstringutil.h"
154 #include "gromacs/utility/exceptions.h"
155 #include "gromacs/utility/fatalerror.h"
156 #include "gromacs/utility/filestream.h"
157 #include "gromacs/utility/gmxassert.h"
158 #include "gromacs/utility/gmxmpi.h"
159 #include "gromacs/utility/keyvaluetree.h"
160 #include "gromacs/utility/logger.h"
161 #include "gromacs/utility/loggerbuilder.h"
162 #include "gromacs/utility/mdmodulenotification.h"
163 #include "gromacs/utility/physicalnodecommunicator.h"
164 #include "gromacs/utility/pleasecite.h"
165 #include "gromacs/utility/programcontext.h"
166 #include "gromacs/utility/smalloc.h"
167 #include "gromacs/utility/stringutil.h"
169 #include "isimulator.h"
170 #include "membedholder.h"
171 #include "replicaexchange.h"
172 #include "simulatorbuilder.h"
175 # include "corewrap.h"
182 /*! \brief Manage any development feature flag variables encountered
184 * The use of dev features indicated by environment variables is
185 * logged in order to ensure that runs with such features enabled can
186 * be identified from their log and standard output. Any cross
187 * dependencies are also checked, and if unsatisfied, a fatal error
190 * Note that some development features overrides are applied already here:
191 * the GPU communication flags are set to false in non-tMPI and non-CUDA builds.
193 * \param[in] mdlog Logger object.
194 * \param[in] useGpuForNonbonded True if the nonbonded task is offloaded in this run.
195 * \param[in] pmeRunMode The PME run mode for this run
196 * \returns The object populated with development feature flags.
198 static DevelopmentFeatureFlags manageDevelopmentFeatures(const gmx::MDLogger& mdlog,
199 const bool useGpuForNonbonded,
200 const PmeRunMode pmeRunMode)
202 DevelopmentFeatureFlags devFlags;
204 // Some builds of GCC 5 give false positive warnings that these
205 // getenv results are ignored when clearly they are used.
206 #pragma GCC diagnostic push
207 #pragma GCC diagnostic ignored "-Wunused-result"
209 devFlags.enableGpuBufferOps =
210 GMX_GPU_CUDA && useGpuForNonbonded && (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr);
211 devFlags.enableGpuHaloExchange = GMX_GPU_CUDA && GMX_THREAD_MPI && getenv("GMX_GPU_DD_COMMS") != nullptr;
212 devFlags.forceGpuUpdateDefault = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr);
213 devFlags.enableGpuPmePPComm =
214 GMX_GPU_CUDA && GMX_THREAD_MPI && getenv("GMX_GPU_PME_PP_COMMS") != nullptr;
216 #pragma GCC diagnostic pop
218 if (devFlags.enableGpuBufferOps)
220 GMX_LOG(mdlog.warning)
222 .appendTextFormatted(
223 "This run uses the 'GPU buffer ops' feature, enabled by the "
224 "GMX_USE_GPU_BUFFER_OPS environment variable.");
227 if (devFlags.forceGpuUpdateDefault)
229 GMX_LOG(mdlog.warning)
231 .appendTextFormatted(
232 "This run will default to '-update gpu' as requested by the "
233 "GMX_FORCE_UPDATE_DEFAULT_GPU environment variable. GPU update with domain "
234 "decomposition lacks substantial testing and should be used with caution.");
237 if (devFlags.enableGpuHaloExchange)
239 if (useGpuForNonbonded)
241 if (!devFlags.enableGpuBufferOps)
243 GMX_LOG(mdlog.warning)
245 .appendTextFormatted(
246 "Enabling GPU buffer operations required by GMX_GPU_DD_COMMS "
247 "(equivalent with GMX_USE_GPU_BUFFER_OPS=1).");
248 devFlags.enableGpuBufferOps = true;
250 GMX_LOG(mdlog.warning)
252 .appendTextFormatted(
253 "This run has requested the 'GPU halo exchange' feature, enabled by "
255 "GMX_GPU_DD_COMMS environment variable.");
259 GMX_LOG(mdlog.warning)
261 .appendTextFormatted(
262 "GMX_GPU_DD_COMMS environment variable detected, but the 'GPU "
263 "halo exchange' feature will not be enabled as nonbonded interactions "
264 "are not offloaded.");
265 devFlags.enableGpuHaloExchange = false;
269 if (devFlags.enableGpuPmePPComm)
271 if (pmeRunMode == PmeRunMode::GPU)
273 if (!devFlags.enableGpuBufferOps)
275 GMX_LOG(mdlog.warning)
277 .appendTextFormatted(
278 "Enabling GPU buffer operations required by GMX_GPU_PME_PP_COMMS "
279 "(equivalent with GMX_USE_GPU_BUFFER_OPS=1).");
280 devFlags.enableGpuBufferOps = true;
282 GMX_LOG(mdlog.warning)
284 .appendTextFormatted(
285 "This run uses the 'GPU PME-PP communications' feature, enabled "
286 "by the GMX_GPU_PME_PP_COMMS environment variable.");
290 std::string clarification;
291 if (pmeRunMode == PmeRunMode::Mixed)
294 "PME FFT and gather are not offloaded to the GPU (PME is running in mixed "
299 clarification = "PME is not offloaded to the GPU.";
301 GMX_LOG(mdlog.warning)
304 "GMX_GPU_PME_PP_COMMS environment variable detected, but the "
305 "'GPU PME-PP communications' feature was not enabled as "
307 devFlags.enableGpuPmePPComm = false;
314 /*! \brief Barrier for safe simultaneous thread access to mdrunner data
316 * Used to ensure that the master thread does not modify mdrunner during copy
317 * on the spawned threads. */
318 static void threadMpiMdrunnerAccessBarrier()
321 MPI_Barrier(MPI_COMM_WORLD);
325 Mdrunner Mdrunner::cloneOnSpawnedThread() const
327 auto newRunner = Mdrunner(std::make_unique<MDModules>());
329 // All runners in the same process share a restraint manager resource because it is
330 // part of the interface to the client code, which is associated only with the
331 // original thread. Handles to the same resources can be obtained by copy.
333 newRunner.restraintManager_ = std::make_unique<RestraintManager>(*restraintManager_);
336 // Copy members of master runner.
337 // \todo Replace with builder when Simulation context and/or runner phases are better defined.
338 // Ref https://gitlab.com/gromacs/gromacs/-/issues/2587 and https://gitlab.com/gromacs/gromacs/-/issues/2375
339 newRunner.hw_opt = hw_opt;
340 newRunner.filenames = filenames;
342 newRunner.oenv = oenv;
343 newRunner.mdrunOptions = mdrunOptions;
344 newRunner.domdecOptions = domdecOptions;
345 newRunner.nbpu_opt = nbpu_opt;
346 newRunner.pme_opt = pme_opt;
347 newRunner.pme_fft_opt = pme_fft_opt;
348 newRunner.bonded_opt = bonded_opt;
349 newRunner.update_opt = update_opt;
350 newRunner.nstlist_cmdline = nstlist_cmdline;
351 newRunner.replExParams = replExParams;
352 newRunner.pforce = pforce;
353 // Give the spawned thread the newly created valid communicator
354 // for the simulation.
355 newRunner.worldCommunicator = MPI_COMM_WORLD;
356 newRunner.communicator = MPI_COMM_WORLD;
358 newRunner.startingBehavior = startingBehavior;
359 newRunner.stopHandlerBuilder_ = std::make_unique<StopHandlerBuilder>(*stopHandlerBuilder_);
360 newRunner.inputHolder_ = inputHolder_;
362 threadMpiMdrunnerAccessBarrier();
367 /*! \brief The callback used for running on spawned threads.
369 * Obtains the pointer to the master mdrunner object from the one
370 * argument permitted to the thread-launch API call, copies it to make
371 * a new runner for this thread, reinitializes necessary data, and
372 * proceeds to the simulation. */
373 static void mdrunner_start_fn(const void* arg)
377 auto masterMdrunner = reinterpret_cast<const gmx::Mdrunner*>(arg);
378 /* copy the arg list to make sure that it's thread-local. This
379 doesn't copy pointed-to items, of course; fnm, cr and fplog
380 are reset in the call below, all others should be const. */
381 gmx::Mdrunner mdrunner = masterMdrunner->cloneOnSpawnedThread();
384 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
388 void Mdrunner::spawnThreads(int numThreadsToLaunch)
391 /* now spawn new threads that start mdrunner_start_fn(), while
392 the main thread returns. Thread affinity is handled later. */
393 if (tMPI_Init_fn(TRUE, numThreadsToLaunch, TMPI_AFFINITY_NONE, mdrunner_start_fn,
394 static_cast<const void*>(this))
397 GMX_THROW(gmx::InternalError("Failed to spawn thread-MPI threads"));
400 // Give the master thread the newly created valid communicator for
402 worldCommunicator = MPI_COMM_WORLD;
403 communicator = MPI_COMM_WORLD;
404 threadMpiMdrunnerAccessBarrier();
406 GMX_UNUSED_VALUE(numThreadsToLaunch);
407 GMX_UNUSED_VALUE(mdrunner_start_fn);
413 /*! \brief Initialize variables for Verlet scheme simulation */
414 static void prepare_verlet_scheme(FILE* fplog,
418 const gmx_mtop_t* mtop,
420 bool makeGpuPairList,
421 const gmx::CpuInfo& cpuinfo)
423 // We checked the cut-offs in grompp, but double-check here.
424 // We have PME+LJcutoff kernels for rcoulomb>rvdw.
425 if (EEL_PME_EWALD(ir->coulombtype) && ir->vdwtype == eelCUT)
427 GMX_RELEASE_ASSERT(ir->rcoulomb >= ir->rvdw,
428 "With Verlet lists and PME we should have rcoulomb>=rvdw");
432 GMX_RELEASE_ASSERT(ir->rcoulomb == ir->rvdw,
433 "With Verlet lists and no PME rcoulomb and rvdw should be identical");
435 /* For NVE simulations, we will retain the initial list buffer */
436 if (EI_DYNAMICS(ir->eI) && ir->verletbuf_tol > 0 && !(EI_MD(ir->eI) && ir->etc == etcNO))
438 /* Update the Verlet buffer size for the current run setup */
440 /* Here we assume SIMD-enabled kernels are being used. But as currently
441 * calc_verlet_buffer_size gives the same results for 4x8 and 4x4
442 * and 4x2 gives a larger buffer than 4x4, this is ok.
444 ListSetupType listType =
445 (makeGpuPairList ? ListSetupType::Gpu : ListSetupType::CpuSimdWhenSupported);
446 VerletbufListSetup listSetup = verletbufGetSafeListSetup(listType);
448 const real rlist_new =
449 calcVerletBufferSize(*mtop, det(box), *ir, ir->nstlist, ir->nstlist - 1, -1, listSetup);
451 if (rlist_new != ir->rlist)
453 if (fplog != nullptr)
456 "\nChanging rlist from %g to %g for non-bonded %dx%d atom kernels\n\n",
457 ir->rlist, rlist_new, listSetup.cluster_size_i, listSetup.cluster_size_j);
459 ir->rlist = rlist_new;
463 if (nstlist_cmdline > 0 && (!EI_DYNAMICS(ir->eI) || ir->verletbuf_tol <= 0))
465 gmx_fatal(FARGS, "Can not set nstlist without %s",
466 !EI_DYNAMICS(ir->eI) ? "dynamics" : "verlet-buffer-tolerance");
469 if (EI_DYNAMICS(ir->eI))
471 /* Set or try nstlist values */
472 increaseNstlist(fplog, cr, ir, nstlist_cmdline, mtop, box, makeGpuPairList, cpuinfo);
476 /*! \brief Override the nslist value in inputrec
478 * with value passed on the command line (if any)
480 static void override_nsteps_cmdline(const gmx::MDLogger& mdlog, int64_t nsteps_cmdline, t_inputrec* ir)
484 /* override with anything else than the default -2 */
485 if (nsteps_cmdline > -2)
487 char sbuf_steps[STEPSTRSIZE];
488 char sbuf_msg[STRLEN];
490 ir->nsteps = nsteps_cmdline;
491 if (EI_DYNAMICS(ir->eI) && nsteps_cmdline != -1)
494 "Overriding nsteps with value passed on the command line: %s steps, %.3g ps",
495 gmx_step_str(nsteps_cmdline, sbuf_steps), fabs(nsteps_cmdline * ir->delta_t));
499 sprintf(sbuf_msg, "Overriding nsteps with value passed on the command line: %s steps",
500 gmx_step_str(nsteps_cmdline, sbuf_steps));
503 GMX_LOG(mdlog.warning).asParagraph().appendText(sbuf_msg);
505 else if (nsteps_cmdline < -2)
507 gmx_fatal(FARGS, "Invalid nsteps value passed on the command line: %" PRId64, nsteps_cmdline);
509 /* Do nothing if nsteps_cmdline == -2 */
515 /*! \brief Return whether GPU acceleration of nonbondeds is supported with the given settings.
517 * If not, and if a warning may be issued, logs a warning about
518 * falling back to CPU code. With thread-MPI, only the first
519 * call to this function should have \c issueWarning true. */
520 static bool gpuAccelerationOfNonbondedIsUseful(const MDLogger& mdlog, const t_inputrec& ir, bool issueWarning)
522 bool gpuIsUseful = true;
525 if (ir.opts.ngener - ir.nwall > 1)
527 /* The GPU code does not support more than one energy group.
528 * If the user requested GPUs explicitly, a fatal error is given later.
532 "Multiple energy groups is not implemented for GPUs, falling back to the CPU. "
533 "For better performance, run on the GPU without energy groups and then do "
534 "gmx mdrun -rerun option on the trajectory with an energy group .tpr file.";
540 warning = "TPI is not implemented for GPUs.";
543 if (!gpuIsUseful && issueWarning)
545 GMX_LOG(mdlog.warning).asParagraph().appendText(warning);
551 //! Initializes the logger for mdrun.
552 static gmx::LoggerOwner buildLogger(FILE* fplog, const bool isSimulationMasterRank)
554 gmx::LoggerBuilder builder;
555 if (fplog != nullptr)
557 builder.addTargetFile(gmx::MDLogger::LogLevel::Info, fplog);
559 if (isSimulationMasterRank)
561 builder.addTargetStream(gmx::MDLogger::LogLevel::Warning, &gmx::TextOutputFile::standardError());
563 return builder.build();
566 //! Make a TaskTarget from an mdrun argument string.
567 static TaskTarget findTaskTarget(const char* optionString)
569 TaskTarget returnValue = TaskTarget::Auto;
571 if (strncmp(optionString, "auto", 3) == 0)
573 returnValue = TaskTarget::Auto;
575 else if (strncmp(optionString, "cpu", 3) == 0)
577 returnValue = TaskTarget::Cpu;
579 else if (strncmp(optionString, "gpu", 3) == 0)
581 returnValue = TaskTarget::Gpu;
585 GMX_ASSERT(false, "Option string should have been checked for sanity already");
591 //! Finish run, aggregate data to print performance info.
592 static void finish_run(FILE* fplog,
593 const gmx::MDLogger& mdlog,
595 const t_inputrec* inputrec,
597 gmx_wallcycle_t wcycle,
598 gmx_walltime_accounting_t walltime_accounting,
599 nonbonded_verlet_t* nbv,
600 const gmx_pme_t* pme,
604 double nbfs = 0, mflop = 0;
605 double elapsed_time, elapsed_time_over_all_ranks, elapsed_time_over_all_threads,
606 elapsed_time_over_all_threads_over_all_ranks;
607 /* Control whether it is valid to print a report. Only the
608 simulation master may print, but it should not do so if the run
609 terminated e.g. before a scheduled reset step. This is
610 complicated by the fact that PME ranks are unaware of the
611 reason why they were sent a pmerecvqxFINISH. To avoid
612 communication deadlocks, we always do the communication for the
613 report, even if we've decided not to write the report, because
614 how long it takes to finish the run is not important when we've
615 decided not to report on the simulation performance.
617 Further, we only report performance for dynamical integrators,
618 because those are the only ones for which we plan to
619 consider doing any optimizations. */
620 bool printReport = EI_DYNAMICS(inputrec->eI) && SIMMASTER(cr);
622 if (printReport && !walltime_accounting_get_valid_finish(walltime_accounting))
624 GMX_LOG(mdlog.warning)
626 .appendText("Simulation ended prematurely, no performance report will be written.");
631 std::unique_ptr<t_nrnb> nrnbTotalStorage;
634 nrnbTotalStorage = std::make_unique<t_nrnb>();
635 nrnb_tot = nrnbTotalStorage.get();
637 MPI_Allreduce(nrnb->n, nrnb_tot->n, eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim);
645 elapsed_time = walltime_accounting_get_time_since_reset(walltime_accounting);
646 elapsed_time_over_all_threads =
647 walltime_accounting_get_time_since_reset_over_all_threads(walltime_accounting);
651 /* reduce elapsed_time over all MPI ranks in the current simulation */
652 MPI_Allreduce(&elapsed_time, &elapsed_time_over_all_ranks, 1, MPI_DOUBLE, MPI_SUM,
654 elapsed_time_over_all_ranks /= cr->nnodes;
655 /* Reduce elapsed_time_over_all_threads over all MPI ranks in the
656 * current simulation. */
657 MPI_Allreduce(&elapsed_time_over_all_threads, &elapsed_time_over_all_threads_over_all_ranks,
658 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim);
663 elapsed_time_over_all_ranks = elapsed_time;
664 elapsed_time_over_all_threads_over_all_ranks = elapsed_time_over_all_threads;
669 print_flop(fplog, nrnb_tot, &nbfs, &mflop);
672 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr))
674 print_dd_statistics(cr, inputrec, fplog);
677 /* TODO Move the responsibility for any scaling by thread counts
678 * to the code that handled the thread region, so that there's a
679 * mechanism to keep cycle counting working during the transition
680 * to task parallelism. */
681 int nthreads_pp = gmx_omp_nthreads_get(emntNonbonded);
682 int nthreads_pme = gmx_omp_nthreads_get(emntPME);
683 wallcycle_scale_by_num_threads(wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_PP),
684 nthreads_pp, nthreads_pme);
685 auto cycle_sum(wallcycle_sum(cr, wcycle));
689 auto nbnxn_gpu_timings =
690 (nbv != nullptr && nbv->useGpu()) ? Nbnxm::gpu_get_timings(nbv->gpu_nbv) : nullptr;
691 gmx_wallclock_gpu_pme_t pme_gpu_timings = {};
693 if (pme_gpu_task_enabled(pme))
695 pme_gpu_get_timings(pme, &pme_gpu_timings);
697 wallcycle_print(fplog, mdlog, cr->nnodes, cr->npmenodes, nthreads_pp, nthreads_pme,
698 elapsed_time_over_all_ranks, wcycle, cycle_sum, nbnxn_gpu_timings,
701 if (EI_DYNAMICS(inputrec->eI))
703 delta_t = inputrec->delta_t;
708 print_perf(fplog, elapsed_time_over_all_threads_over_all_ranks, elapsed_time_over_all_ranks,
709 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting),
710 delta_t, nbfs, mflop);
714 print_perf(stderr, elapsed_time_over_all_threads_over_all_ranks, elapsed_time_over_all_ranks,
715 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting),
716 delta_t, nbfs, mflop);
721 int Mdrunner::mdrunner()
724 t_forcerec* fr = nullptr;
725 real ewaldcoeff_q = 0;
726 real ewaldcoeff_lj = 0;
727 int nChargePerturbed = -1, nTypePerturbed = 0;
728 gmx_wallcycle_t wcycle;
729 gmx_walltime_accounting_t walltime_accounting = nullptr;
730 MembedHolder membedHolder(filenames.size(), filenames.data());
731 gmx_hw_info_t* hwinfo = nullptr;
733 /* CAUTION: threads may be started later on in this function, so
734 cr doesn't reflect the final parallel state right now */
737 /* TODO: inputrec should tell us whether we use an algorithm, not a file option */
738 const bool doEssentialDynamics = opt2bSet("-ei", filenames.size(), filenames.data());
739 const bool doRerun = mdrunOptions.rerun;
741 // Handle task-assignment related user options.
742 EmulateGpuNonbonded emulateGpuNonbonded =
743 (getenv("GMX_EMULATE_GPU") != nullptr ? EmulateGpuNonbonded::Yes : EmulateGpuNonbonded::No);
745 std::vector<int> userGpuTaskAssignment;
748 userGpuTaskAssignment = parseUserTaskAssignmentString(hw_opt.userGpuTaskAssignment);
750 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
751 auto nonbondedTarget = findTaskTarget(nbpu_opt);
752 auto pmeTarget = findTaskTarget(pme_opt);
753 auto pmeFftTarget = findTaskTarget(pme_fft_opt);
754 auto bondedTarget = findTaskTarget(bonded_opt);
755 auto updateTarget = findTaskTarget(update_opt);
757 FILE* fplog = nullptr;
758 // If we are appending, we don't write log output because we need
759 // to check that the old log file matches what the checkpoint file
760 // expects. Otherwise, we should start to write log output now if
761 // there is a file ready for it.
762 if (logFileHandle != nullptr && startingBehavior != StartingBehavior::RestartWithAppending)
764 fplog = gmx_fio_getfp(logFileHandle);
766 const bool isSimulationMasterRank = findIsSimulationMasterRank(ms, communicator);
767 gmx::LoggerOwner logOwner(buildLogger(fplog, isSimulationMasterRank));
768 gmx::MDLogger mdlog(logOwner.logger());
770 // TODO The thread-MPI master rank makes a working
771 // PhysicalNodeCommunicator here, but it gets rebuilt by all ranks
772 // after the threads have been launched. This works because no use
773 // is made of that communicator until after the execution paths
774 // have rejoined. But it is likely that we can improve the way
775 // this is expressed, e.g. by expressly running detection only the
776 // master rank for thread-MPI, rather than relying on the mutex
777 // and reference count.
778 PhysicalNodeCommunicator physicalNodeComm(worldCommunicator, gmx_physicalnode_id_hash());
779 hwinfo = gmx_detect_hardware(mdlog, physicalNodeComm);
781 gmx_print_detected_hardware(fplog, isSimulationMasterRank && isMasterSim(ms), mdlog, hwinfo);
783 std::vector<int> gpuIdsToUse = makeGpuIdsToUse(hwinfo->deviceInfoList, hw_opt.gpuIdsAvailable);
785 // Print citation requests after all software/hardware printing
786 pleaseCiteGromacs(fplog);
788 // Note: legacy program logic relies on checking whether these pointers are assigned.
789 // Objects may or may not be allocated later.
790 std::unique_ptr<t_inputrec> inputrec;
791 std::unique_ptr<t_state> globalState;
793 auto partialDeserializedTpr = std::make_unique<PartialDeserializedTprFile>();
795 if (isSimulationMasterRank)
797 // Allocate objects to be initialized by later function calls.
798 /* Only the master rank has the global state */
799 globalState = std::make_unique<t_state>();
800 inputrec = std::make_unique<t_inputrec>();
802 /* Read (nearly) all data required for the simulation
803 * and keep the partly serialized tpr contents to send to other ranks later
805 applyGlobalSimulationState(*inputHolder_.get(), partialDeserializedTpr.get(),
806 globalState.get(), inputrec.get(), &mtop);
809 /* Check and update the hardware options for internal consistency */
810 checkAndUpdateHardwareOptions(mdlog, &hw_opt, isSimulationMasterRank, domdecOptions.numPmeRanks,
813 if (GMX_THREAD_MPI && isSimulationMasterRank)
815 bool useGpuForNonbonded = false;
816 bool useGpuForPme = false;
819 GMX_RELEASE_ASSERT(inputrec != nullptr, "Keep the compiler happy");
821 // If the user specified the number of ranks, then we must
822 // respect that, but in default mode, we need to allow for
823 // the number of GPUs to choose the number of ranks.
824 auto canUseGpuForNonbonded = buildSupportsNonbondedOnGpu(nullptr);
825 useGpuForNonbonded = decideWhetherToUseGpusForNonbondedWithThreadMpi(
826 nonbondedTarget, gpuIdsToUse, userGpuTaskAssignment, emulateGpuNonbonded,
827 canUseGpuForNonbonded,
828 gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, GMX_THREAD_MPI),
829 hw_opt.nthreads_tmpi);
830 useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi(
831 useGpuForNonbonded, pmeTarget, gpuIdsToUse, userGpuTaskAssignment, *hwinfo,
832 *inputrec, hw_opt.nthreads_tmpi, domdecOptions.numPmeRanks);
834 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
836 /* Determine how many thread-MPI ranks to start.
838 * TODO Over-writing the user-supplied value here does
839 * prevent any possible subsequent checks from working
841 hw_opt.nthreads_tmpi =
842 get_nthreads_mpi(hwinfo, &hw_opt, gpuIdsToUse, useGpuForNonbonded, useGpuForPme,
843 inputrec.get(), &mtop, mdlog, membedHolder.doMembed());
845 // Now start the threads for thread MPI.
846 spawnThreads(hw_opt.nthreads_tmpi);
847 // The spawned threads enter mdrunner() and execution of
848 // master and spawned threads joins at the end of this block.
849 physicalNodeComm = PhysicalNodeCommunicator(worldCommunicator, gmx_physicalnode_id_hash());
852 GMX_RELEASE_ASSERT(ms || communicator == MPI_COMM_WORLD,
853 "Must have valid world communicator unless running a multi-simulation");
854 CommrecHandle crHandle = init_commrec(communicator);
855 t_commrec* cr = crHandle.get();
856 GMX_RELEASE_ASSERT(cr != nullptr, "Must have valid commrec");
860 /* now broadcast everything to the non-master nodes/threads: */
861 if (!isSimulationMasterRank)
863 // Until now, only the master rank has a non-null pointer.
864 // On non-master ranks, allocate the object that will receive data in the following call.
865 inputrec = std::make_unique<t_inputrec>();
867 init_parallel(cr->mpiDefaultCommunicator, MASTER(cr), inputrec.get(), &mtop,
868 partialDeserializedTpr.get());
870 GMX_RELEASE_ASSERT(inputrec != nullptr, "All ranks should have a valid inputrec now");
871 partialDeserializedTpr.reset(nullptr);
873 // Now the number of ranks is known to all ranks, and each knows
874 // the inputrec read by the master rank. The ranks can now all run
875 // the task-deciding functions and will agree on the result
876 // without needing to communicate.
877 const bool useDomainDecomposition = (PAR(cr) && !(EI_TPI(inputrec->eI) || inputrec->eI == eiNM));
879 // Note that these variables describe only their own node.
881 // Note that when bonded interactions run on a GPU they always run
882 // alongside a nonbonded task, so do not influence task assignment
883 // even though they affect the force calculation workload.
884 bool useGpuForNonbonded = false;
885 bool useGpuForPme = false;
886 bool useGpuForBonded = false;
887 bool useGpuForUpdate = false;
888 bool gpusWereDetected = hwinfo->ngpu_compatible_tot > 0;
891 // It's possible that there are different numbers of GPUs on
892 // different nodes, which is the user's responsibility to
893 // handle. If unsuitable, we will notice that during task
895 auto canUseGpuForNonbonded = buildSupportsNonbondedOnGpu(nullptr);
896 useGpuForNonbonded = decideWhetherToUseGpusForNonbonded(
897 nonbondedTarget, userGpuTaskAssignment, emulateGpuNonbonded, canUseGpuForNonbonded,
898 gpuAccelerationOfNonbondedIsUseful(mdlog, *inputrec, !GMX_THREAD_MPI), gpusWereDetected);
899 useGpuForPme = decideWhetherToUseGpusForPme(
900 useGpuForNonbonded, pmeTarget, userGpuTaskAssignment, *hwinfo, *inputrec,
901 cr->sizeOfDefaultCommunicator, domdecOptions.numPmeRanks, gpusWereDetected);
902 auto canUseGpuForBonded = buildSupportsGpuBondeds(nullptr)
903 && inputSupportsGpuBondeds(*inputrec, mtop, nullptr);
904 useGpuForBonded = decideWhetherToUseGpusForBonded(
905 useGpuForNonbonded, useGpuForPme, bondedTarget, canUseGpuForBonded,
906 EVDW_PME(inputrec->vdwtype), EEL_PME_EWALD(inputrec->coulombtype),
907 domdecOptions.numPmeRanks, gpusWereDetected);
909 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
911 const PmeRunMode pmeRunMode = determinePmeRunMode(useGpuForPme, pmeFftTarget, *inputrec);
913 // Initialize development feature flags that enabled by environment variable
914 // and report those features that are enabled.
915 const DevelopmentFeatureFlags devFlags =
916 manageDevelopmentFeatures(mdlog, useGpuForNonbonded, pmeRunMode);
918 const bool useModularSimulator =
919 checkUseModularSimulator(false, inputrec.get(), doRerun, mtop, ms, replExParams,
920 nullptr, doEssentialDynamics, membedHolder.doMembed());
923 // TODO: hide restraint implementation details from Mdrunner.
924 // There is nothing unique about restraints at this point as far as the
925 // Mdrunner is concerned. The Mdrunner should just be getting a sequence of
926 // factory functions from the SimulationContext on which to call mdModules_->add().
927 // TODO: capture all restraints into a single RestraintModule, passed to the runner builder.
928 for (auto&& restraint : restraintManager_->getRestraints())
930 auto module = RestraintMDModule::create(restraint, restraint->sites());
931 mdModules_->add(std::move(module));
934 // TODO: Error handling
935 mdModules_->assignOptionsToModules(*inputrec->params, nullptr);
936 // now that the MdModules know their options, they know which callbacks to sign up to
937 mdModules_->subscribeToSimulationSetupNotifications();
938 const auto& mdModulesNotifier = mdModules_->notifier().simulationSetupNotifications_;
940 if (inputrec->internalParameters != nullptr)
942 mdModulesNotifier.notify(*inputrec->internalParameters);
945 if (fplog != nullptr)
947 pr_inputrec(fplog, 0, "Input Parameters", inputrec.get(), FALSE);
948 fprintf(fplog, "\n");
953 /* In rerun, set velocities to zero if present */
954 if (doRerun && ((globalState->flags & (1 << estV)) != 0))
956 // rerun does not use velocities
960 "Rerun trajectory contains velocities. Rerun does only evaluate "
961 "potential energy and forces. The velocities will be ignored.");
962 for (int i = 0; i < globalState->natoms; i++)
964 clear_rvec(globalState->v[i]);
966 globalState->flags &= ~(1 << estV);
969 /* now make sure the state is initialized and propagated */
970 set_state_entries(globalState.get(), inputrec.get(), useModularSimulator);
973 /* NM and TPI parallelize over force/energy calculations, not atoms,
974 * so we need to initialize and broadcast the global state.
976 if (inputrec->eI == eiNM || inputrec->eI == eiTPI)
980 globalState = std::make_unique<t_state>();
982 broadcastStateWithoutDynamics(cr->mpiDefaultCommunicator, DOMAINDECOMP(cr), PAR(cr),
986 /* A parallel command line option consistency check that we can
987 only do after any threads have started. */
989 && (domdecOptions.numCells[XX] > 1 || domdecOptions.numCells[YY] > 1
990 || domdecOptions.numCells[ZZ] > 1 || domdecOptions.numPmeRanks > 0))
993 "The -dd or -npme option request a parallel simulation, "
995 "but %s was compiled without threads or MPI enabled",
996 output_env_get_program_display_name(oenv));
998 "but the number of MPI-threads (option -ntmpi) is not set or is 1");
1000 "but %s was not started through mpirun/mpiexec or only one rank was requested "
1001 "through mpirun/mpiexec",
1002 output_env_get_program_display_name(oenv));
1006 if (doRerun && (EI_ENERGY_MINIMIZATION(inputrec->eI) || eiNM == inputrec->eI))
1009 "The .mdp file specified an energy mininization or normal mode algorithm, and "
1010 "these are not compatible with mdrun -rerun");
1013 if (!(EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype)))
1015 if (domdecOptions.numPmeRanks > 0)
1017 gmx_fatal_collective(FARGS, cr->mpiDefaultCommunicator, MASTER(cr),
1018 "PME-only ranks are requested, but the system does not use PME "
1019 "for electrostatics or LJ");
1022 domdecOptions.numPmeRanks = 0;
1025 if (useGpuForNonbonded && domdecOptions.numPmeRanks < 0)
1027 /* With NB GPUs we don't automatically use PME-only CPU ranks. PME ranks can
1028 * improve performance with many threads per GPU, since our OpenMP
1029 * scaling is bad, but it's difficult to automate the setup.
1031 domdecOptions.numPmeRanks = 0;
1035 if (domdecOptions.numPmeRanks < 0)
1037 domdecOptions.numPmeRanks = 0;
1038 // TODO possibly print a note that one can opt-in for a separate PME GPU rank?
1042 GMX_RELEASE_ASSERT(domdecOptions.numPmeRanks <= 1,
1043 "PME GPU decomposition is not supported");
1050 fcRegisterSteps(inputrec->nsteps, inputrec->init_step);
1054 /* NMR restraints must be initialized before load_checkpoint,
1055 * since with time averaging the history is added to t_state.
1056 * For proper consistency check we therefore need to extend
1058 * So the PME-only nodes (if present) will also initialize
1059 * the distance restraints.
1062 /* This needs to be called before read_checkpoint to extend the state */
1063 t_disresdata* disresdata;
1064 snew(disresdata, 1);
1065 init_disres(fplog, &mtop, inputrec.get(), DisResRunMode::MDRun,
1066 MASTER(cr) ? DDRole::Master : DDRole::Agent,
1067 PAR(cr) ? NumRanks::Multiple : NumRanks::Single, cr->mpi_comm_mysim, ms, disresdata,
1068 globalState.get(), replExParams.exchangeInterval > 0);
1070 t_oriresdata* oriresdata;
1071 snew(oriresdata, 1);
1072 init_orires(fplog, &mtop, inputrec.get(), cr, ms, globalState.get(), oriresdata);
1074 auto deform = prepareBoxDeformation(
1075 globalState != nullptr ? globalState->box : box, MASTER(cr) ? DDRole::Master : DDRole::Agent,
1076 PAR(cr) ? NumRanks::Multiple : NumRanks::Single, cr->mpi_comm_mygroup, *inputrec);
1078 ObservablesHistory observablesHistory = {};
1080 auto modularSimulatorCheckpointData = std::make_unique<ReadCheckpointDataHolder>();
1081 if (startingBehavior != StartingBehavior::NewSimulation)
1083 /* Check if checkpoint file exists before doing continuation.
1084 * This way we can use identical input options for the first and subsequent runs...
1086 if (mdrunOptions.numStepsCommandline > -2)
1088 /* Temporarily set the number of steps to unlimited to avoid
1089 * triggering the nsteps check in load_checkpoint().
1090 * This hack will go away soon when the -nsteps option is removed.
1092 inputrec->nsteps = -1;
1095 // Finish applying initial simulation state information from external sources on all ranks.
1096 // Reconcile checkpoint file data with Mdrunner state established up to this point.
1097 applyLocalState(*inputHolder_.get(), logFileHandle, cr, domdecOptions.numCells,
1098 inputrec.get(), globalState.get(), &observablesHistory,
1099 mdrunOptions.reproducible, mdModules_->notifier(),
1100 modularSimulatorCheckpointData.get(), useModularSimulator);
1101 // TODO: (#3652) Synchronize filesystem state, SimulationInput contents, and program
1103 // on all code paths.
1104 // Write checkpoint or provide hook to update SimulationInput.
1105 // If there was a checkpoint file, SimulationInput contains more information
1106 // than if there wasn't. At this point, we have synchronized the in-memory
1107 // state with the filesystem state only for restarted simulations. We should
1108 // be calling applyLocalState unconditionally and expect that the completeness
1109 // of SimulationInput is not dependent on its creation method.
1111 if (startingBehavior == StartingBehavior::RestartWithAppending && logFileHandle)
1113 // Now we can start normal logging to the truncated log file.
1114 fplog = gmx_fio_getfp(logFileHandle);
1115 prepareLogAppending(fplog);
1116 logOwner = buildLogger(fplog, MASTER(cr));
1117 mdlog = logOwner.logger();
1121 if (mdrunOptions.numStepsCommandline > -2)
1126 "The -nsteps functionality is deprecated, and may be removed in a future "
1128 "Consider using gmx convert-tpr -nsteps or changing the appropriate .mdp "
1131 /* override nsteps with value set on the commandline */
1132 override_nsteps_cmdline(mdlog, mdrunOptions.numStepsCommandline, inputrec.get());
1134 if (isSimulationMasterRank)
1136 copy_mat(globalState->box, box);
1141 gmx_bcast(sizeof(box), box, cr->mpiDefaultCommunicator);
1144 if (inputrec->cutoff_scheme != ecutsVERLET)
1147 "This group-scheme .tpr file can no longer be run by mdrun. Please update to the "
1148 "Verlet scheme, or use an earlier version of GROMACS if necessary.");
1150 /* Update rlist and nstlist. */
1151 /* Note: prepare_verlet_scheme is calling increaseNstlist(...), which (while attempting to
1152 * increase rlist) tries to check if the newly chosen value fits with the DD scheme. As this is
1153 * run before any DD scheme is set up, this check is never executed. See #3334 for more details.
1155 prepare_verlet_scheme(fplog, cr, inputrec.get(), nstlist_cmdline, &mtop, box,
1156 useGpuForNonbonded || (emulateGpuNonbonded == EmulateGpuNonbonded::Yes),
1159 const bool prefer1DAnd1PulseDD = (devFlags.enableGpuHaloExchange && useGpuForNonbonded);
1160 // This builder is necessary while we have multi-part construction
1161 // of DD. Before DD is constructed, we use the existence of
1162 // the builder object to indicate that further construction of DD
1164 std::unique_ptr<DomainDecompositionBuilder> ddBuilder;
1165 if (useDomainDecomposition)
1167 ddBuilder = std::make_unique<DomainDecompositionBuilder>(
1168 mdlog, cr, domdecOptions, mdrunOptions, prefer1DAnd1PulseDD, mtop, *inputrec, box,
1169 positionsFromStatePointer(globalState.get()));
1173 /* PME, if used, is done on all nodes with 1D decomposition */
1174 cr->nnodes = cr->sizeOfDefaultCommunicator;
1175 cr->sim_nodeid = cr->rankInDefaultCommunicator;
1176 cr->nodeid = cr->rankInDefaultCommunicator;
1178 cr->duty = (DUTY_PP | DUTY_PME);
1180 if (inputrec->pbcType == PbcType::Screw)
1182 gmx_fatal(FARGS, "pbc=screw is only implemented with domain decomposition");
1186 // Produce the task assignment for this rank - done after DD is constructed
1187 GpuTaskAssignments gpuTaskAssignments = GpuTaskAssignmentsBuilder::build(
1188 gpuIdsToUse, userGpuTaskAssignment, *hwinfo, communicator, physicalNodeComm,
1189 nonbondedTarget, pmeTarget, bondedTarget, updateTarget, useGpuForNonbonded,
1190 useGpuForPme, thisRankHasDuty(cr, DUTY_PP),
1191 // TODO cr->duty & DUTY_PME should imply that a PME
1192 // algorithm is active, but currently does not.
1193 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME));
1195 // Get the device handles for the modules, nullptr when no task is assigned.
1197 DeviceInformation* deviceInfo = gpuTaskAssignments.initDevice(&deviceId);
1199 // timing enabling - TODO put this in gpu_utils (even though generally this is just option handling?)
1200 bool useTiming = true;
1204 /* WARNING: CUDA timings are incorrect with multiple streams.
1205 * This is the main reason why they are disabled by default.
1207 // TODO: Consider turning on by default when we can detect nr of streams.
1208 useTiming = (getenv("GMX_ENABLE_GPU_TIMING") != nullptr);
1210 else if (GMX_GPU_OPENCL)
1212 useTiming = (getenv("GMX_DISABLE_GPU_TIMING") == nullptr);
1215 // TODO Currently this is always built, yet DD partition code
1216 // checks if it is built before using it. Probably it should
1217 // become an MDModule that is made only when another module
1218 // requires it (e.g. pull, CompEl, density fitting), so that we
1219 // don't update the local atom sets unilaterally every step.
1220 LocalAtomSetManager atomSets;
1223 // TODO Pass the GPU streams to ddBuilder to use in buffer
1224 // transfers (e.g. halo exchange)
1225 cr->dd = ddBuilder->build(&atomSets);
1226 // The builder's job is done, so destruct it
1227 ddBuilder.reset(nullptr);
1228 // Note that local state still does not exist yet.
1231 // The GPU update is decided here because we need to know whether the constraints or
1232 // SETTLEs can span accross the domain borders (i.e. whether or not update groups are
1233 // defined). This is only known after DD is initialized, hence decision on using GPU
1234 // update is done so late.
1237 const bool useUpdateGroups = cr->dd ? ddUsesUpdateGroups(*cr->dd) : false;
1239 useGpuForUpdate = decideWhetherToUseGpuForUpdate(
1240 useDomainDecomposition, useUpdateGroups, pmeRunMode, domdecOptions.numPmeRanks > 0,
1241 useGpuForNonbonded, updateTarget, gpusWereDetected, *inputrec, mtop,
1242 doEssentialDynamics, gmx_mtop_ftype_count(mtop, F_ORIRES) > 0,
1243 replExParams.exchangeInterval > 0, doRerun, devFlags, mdlog);
1245 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1247 const bool printHostName = (cr->nnodes > 1);
1248 gpuTaskAssignments.reportGpuUsage(mdlog, printHostName, useGpuForBonded, pmeRunMode, useGpuForUpdate);
1250 MdrunScheduleWorkload runScheduleWork;
1251 // Also populates the simulation constant workload description.
1252 runScheduleWork.simulationWork = createSimulationWorkload(
1253 *inputrec, devFlags, useGpuForNonbonded, pmeRunMode, useGpuForBonded, useGpuForUpdate);
1255 std::unique_ptr<DeviceStreamManager> deviceStreamManager = nullptr;
1257 if (deviceInfo != nullptr)
1259 if (DOMAINDECOMP(cr) && thisRankHasDuty(cr, DUTY_PP))
1261 dd_setup_dlb_resource_sharing(cr, deviceId);
1263 deviceStreamManager = std::make_unique<DeviceStreamManager>(
1264 *deviceInfo, havePPDomainDecomposition(cr), runScheduleWork.simulationWork, useTiming);
1267 // If the user chose a task assignment, give them some hints
1268 // where appropriate.
1269 if (!userGpuTaskAssignment.empty())
1271 gpuTaskAssignments.logPerformanceHints(mdlog, ssize(gpuIdsToUse));
1276 /* After possible communicator splitting in make_dd_communicators.
1277 * we can set up the intra/inter node communication.
1279 gmx_setup_nodecomm(fplog, cr);
1285 GMX_LOG(mdlog.warning)
1287 .appendTextFormatted(
1288 "This is simulation %d out of %d running as a composite GROMACS\n"
1289 "multi-simulation job. Setup for this simulation:\n",
1290 ms->simulationIndex_, ms->numSimulations_);
1292 GMX_LOG(mdlog.warning)
1293 .appendTextFormatted("Using %d MPI %s\n", cr->nnodes,
1295 cr->nnodes == 1 ? "thread" : "threads"
1297 cr->nnodes == 1 ? "process" : "processes"
1303 // If mdrun -pin auto honors any affinity setting that already
1304 // exists. If so, it is nice to provide feedback about whether
1305 // that existing affinity setting was from OpenMP or something
1306 // else, so we run this code both before and after we initialize
1307 // the OpenMP support.
1308 gmx_check_thread_affinity_set(mdlog, &hw_opt, hwinfo->nthreads_hw_avail, FALSE);
1309 /* Check and update the number of OpenMP threads requested */
1310 checkAndUpdateRequestedNumOpenmpThreads(&hw_opt, *hwinfo, cr, ms, physicalNodeComm.size_,
1311 pmeRunMode, mtop, *inputrec);
1313 gmx_omp_nthreads_init(mdlog, cr, hwinfo->nthreads_hw_avail, physicalNodeComm.size_,
1314 hw_opt.nthreads_omp, hw_opt.nthreads_omp_pme, !thisRankHasDuty(cr, DUTY_PP));
1316 // Enable FP exception detection, but not in
1317 // Release mode and not for compilers with known buggy FP
1318 // exception support (clang with any optimization) or suspected
1319 // buggy FP exception support (gcc 7.* with optimization).
1320 #if !defined NDEBUG \
1321 && !((defined __clang__ || (defined(__GNUC__) && !defined(__ICC) && __GNUC__ == 7)) \
1322 && defined __OPTIMIZE__)
1323 const bool bEnableFPE = true;
1325 const bool bEnableFPE = false;
1327 // FIXME - reconcile with gmx_feenableexcept() call from CommandLineModuleManager::run()
1330 gmx_feenableexcept();
1333 /* Now that we know the setup is consistent, check for efficiency */
1334 check_resource_division_efficiency(hwinfo, gpuTaskAssignments.thisRankHasAnyGpuTask(),
1335 mdrunOptions.ntompOptionIsSet, cr, mdlog);
1337 /* getting number of PP/PME threads on this MPI / tMPI rank.
1338 PME: env variable should be read only on one node to make sure it is
1339 identical everywhere;
1341 const int numThreadsOnThisRank = thisRankHasDuty(cr, DUTY_PP) ? gmx_omp_nthreads_get(emntNonbonded)
1342 : gmx_omp_nthreads_get(emntPME);
1343 checkHardwareOversubscription(numThreadsOnThisRank, cr->nodeid, *hwinfo->hardwareTopology,
1344 physicalNodeComm, mdlog);
1346 // Enable Peer access between GPUs where available
1347 // Only for DD, only master PP rank needs to perform setup, and only if thread MPI plus
1348 // any of the GPU communication features are active.
1349 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI
1350 && (runScheduleWork.simulationWork.useGpuHaloExchange
1351 || runScheduleWork.simulationWork.useGpuPmePpCommunication))
1353 setupGpuDevicePeerAccess(gpuIdsToUse, mdlog);
1356 if (hw_opt.threadAffinity != ThreadAffinity::Off)
1358 /* Before setting affinity, check whether the affinity has changed
1359 * - which indicates that probably the OpenMP library has changed it
1360 * since we first checked).
1362 gmx_check_thread_affinity_set(mdlog, &hw_opt, hwinfo->nthreads_hw_avail, TRUE);
1364 int numThreadsOnThisNode, intraNodeThreadOffset;
1365 analyzeThreadsOnThisNode(physicalNodeComm, numThreadsOnThisRank, &numThreadsOnThisNode,
1366 &intraNodeThreadOffset);
1368 /* Set the CPU affinity */
1369 gmx_set_thread_affinity(mdlog, cr, &hw_opt, *hwinfo->hardwareTopology, numThreadsOnThisRank,
1370 numThreadsOnThisNode, intraNodeThreadOffset, nullptr);
1373 if (mdrunOptions.timingOptions.resetStep > -1)
1378 "The -resetstep functionality is deprecated, and may be removed in a "
1381 wcycle = wallcycle_init(fplog, mdrunOptions.timingOptions.resetStep, cr);
1385 /* Master synchronizes its value of reset_counters with all nodes
1386 * including PME only nodes */
1387 int64_t reset_counters = wcycle_get_reset_counters(wcycle);
1388 gmx_bcast(sizeof(reset_counters), &reset_counters, cr->mpi_comm_mysim);
1389 wcycle_set_reset_counters(wcycle, reset_counters);
1392 // Membrane embedding must be initialized before we call init_forcerec()
1393 membedHolder.initializeMembed(fplog, filenames.size(), filenames.data(), &mtop, inputrec.get(),
1394 globalState.get(), cr, &mdrunOptions.checkpointOptions.period);
1396 const bool thisRankHasPmeGpuTask = gpuTaskAssignments.thisRankHasPmeGpuTask();
1397 std::unique_ptr<MDAtoms> mdAtoms;
1398 std::unique_ptr<VirtualSitesHandler> vsite;
1399 std::unique_ptr<GpuBonded> gpuBonded;
1402 if (thisRankHasDuty(cr, DUTY_PP))
1404 mdModulesNotifier.notify(*cr);
1405 mdModulesNotifier.notify(&atomSets);
1406 mdModulesNotifier.notify(inputrec->pbcType);
1407 mdModulesNotifier.notify(SimulationTimeStep{ inputrec->delta_t });
1408 /* Initiate forcerecord */
1409 fr = new t_forcerec;
1410 fr->forceProviders = mdModules_->initForceProviders();
1411 init_forcerec(fplog, mdlog, fr, inputrec.get(), &mtop, cr, box,
1412 opt2fn("-table", filenames.size(), filenames.data()),
1413 opt2fn("-tablep", filenames.size(), filenames.data()),
1414 opt2fns("-tableb", filenames.size(), filenames.data()), pforce);
1415 // Dirty hack, for fixing disres and orires should be made mdmodules
1416 fr->fcdata->disres = disresdata;
1417 fr->fcdata->orires = oriresdata;
1419 // Save a handle to device stream manager to use elsewhere in the code
1420 // TODO: Forcerec is not a correct place to store it.
1421 fr->deviceStreamManager = deviceStreamManager.get();
1423 if (runScheduleWork.simulationWork.useGpuPmePpCommunication && !thisRankHasDuty(cr, DUTY_PME))
1426 deviceStreamManager != nullptr,
1427 "GPU device stream manager should be valid in order to use PME-PP direct "
1430 deviceStreamManager->streamIsValid(DeviceStreamType::PmePpTransfer),
1431 "GPU PP-PME stream should be valid in order to use GPU PME-PP direct "
1433 fr->pmePpCommGpu = std::make_unique<gmx::PmePpCommGpu>(
1434 cr->mpi_comm_mysim, cr->dd->pme_nodeid, deviceStreamManager->context(),
1435 deviceStreamManager->stream(DeviceStreamType::PmePpTransfer));
1438 fr->nbv = Nbnxm::init_nb_verlet(mdlog, inputrec.get(), fr, cr, *hwinfo,
1439 runScheduleWork.simulationWork.useGpuNonbonded,
1440 deviceStreamManager.get(), &mtop, box, wcycle);
1441 // TODO: Move the logic below to a GPU bonded builder
1442 if (runScheduleWork.simulationWork.useGpuBonded)
1444 GMX_RELEASE_ASSERT(deviceStreamManager != nullptr,
1445 "GPU device stream manager should be valid in order to use GPU "
1446 "version of bonded forces.");
1447 gpuBonded = std::make_unique<GpuBonded>(
1448 mtop.ffparams, fr->ic->epsfac * fr->fudgeQQ, deviceStreamManager->context(),
1449 deviceStreamManager->bondedStream(havePPDomainDecomposition(cr)), wcycle);
1450 fr->gpuBonded = gpuBonded.get();
1453 /* Initialize the mdAtoms structure.
1454 * mdAtoms is not filled with atom data,
1455 * as this can not be done now with domain decomposition.
1457 mdAtoms = makeMDAtoms(fplog, mtop, *inputrec, thisRankHasPmeGpuTask);
1458 if (globalState && thisRankHasPmeGpuTask)
1460 // The pinning of coordinates in the global state object works, because we only use
1461 // PME on GPU without DD or on a separate PME rank, and because the local state pointer
1462 // points to the global state object without DD.
1463 // FIXME: MD and EM separately set up the local state - this should happen in the same
1464 // function, which should also perform the pinning.
1465 changePinningPolicy(&globalState->x, pme_get_pinning_policy());
1468 /* Initialize the virtual site communication */
1469 vsite = makeVirtualSitesHandler(mtop, cr, fr->pbcType);
1471 calc_shifts(box, fr->shift_vec);
1473 /* With periodic molecules the charge groups should be whole at start up
1474 * and the virtual sites should not be far from their proper positions.
1476 if (!inputrec->bContinuation && MASTER(cr)
1477 && !(inputrec->pbcType != PbcType::No && inputrec->bPeriodicMols))
1479 /* Make molecules whole at start of run */
1480 if (fr->pbcType != PbcType::No)
1482 do_pbc_first_mtop(fplog, inputrec->pbcType, box, &mtop, globalState->x.rvec_array());
1486 /* Correct initial vsite positions are required
1487 * for the initial distribution in the domain decomposition
1488 * and for the initial shell prediction.
1490 constructVirtualSitesGlobal(mtop, globalState->x);
1494 if (EEL_PME(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
1496 ewaldcoeff_q = fr->ic->ewaldcoeff_q;
1497 ewaldcoeff_lj = fr->ic->ewaldcoeff_lj;
1502 /* This is a PME only node */
1504 GMX_ASSERT(globalState == nullptr,
1505 "We don't need the state on a PME only rank and expect it to be unitialized");
1507 ewaldcoeff_q = calc_ewaldcoeff_q(inputrec->rcoulomb, inputrec->ewald_rtol);
1508 ewaldcoeff_lj = calc_ewaldcoeff_lj(inputrec->rvdw, inputrec->ewald_rtol_lj);
1511 gmx_pme_t* sepPmeData = nullptr;
1512 // This reference hides the fact that PME data is owned by runner on PME-only ranks and by forcerec on other ranks
1513 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr),
1514 "Double-checking that only PME-only ranks have no forcerec");
1515 gmx_pme_t*& pmedata = fr ? fr->pmedata : sepPmeData;
1517 // TODO should live in ewald module once its testing is improved
1519 // Later, this program could contain kernels that might be later
1520 // re-used as auto-tuning progresses, or subsequent simulations
1522 PmeGpuProgramStorage pmeGpuProgram;
1523 if (thisRankHasPmeGpuTask)
1526 (deviceStreamManager != nullptr),
1527 "GPU device stream manager should be initialized in order to use GPU for PME.");
1528 GMX_RELEASE_ASSERT((deviceInfo != nullptr),
1529 "GPU device should be initialized in order to use GPU for PME.");
1530 pmeGpuProgram = buildPmeGpuProgram(deviceStreamManager->context());
1533 /* Initiate PME if necessary,
1534 * either on all nodes or on dedicated PME nodes only. */
1535 if (EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype))
1537 if (mdAtoms && mdAtoms->mdatoms())
1539 nChargePerturbed = mdAtoms->mdatoms()->nChargePerturbed;
1540 if (EVDW_PME(inputrec->vdwtype))
1542 nTypePerturbed = mdAtoms->mdatoms()->nTypePerturbed;
1545 if (cr->npmenodes > 0)
1547 /* The PME only nodes need to know nChargePerturbed(FEP on Q) and nTypePerturbed(FEP on LJ)*/
1548 gmx_bcast(sizeof(nChargePerturbed), &nChargePerturbed, cr->mpi_comm_mysim);
1549 gmx_bcast(sizeof(nTypePerturbed), &nTypePerturbed, cr->mpi_comm_mysim);
1552 if (thisRankHasDuty(cr, DUTY_PME))
1556 // TODO: This should be in the builder.
1557 GMX_RELEASE_ASSERT(!runScheduleWork.simulationWork.useGpuPme
1558 || (deviceStreamManager != nullptr),
1559 "Device stream manager should be valid in order to use GPU "
1562 !runScheduleWork.simulationWork.useGpuPme
1563 || deviceStreamManager->streamIsValid(DeviceStreamType::Pme),
1564 "GPU PME stream should be valid in order to use GPU version of PME.");
1566 const DeviceContext* deviceContext = runScheduleWork.simulationWork.useGpuPme
1567 ? &deviceStreamManager->context()
1569 const DeviceStream* pmeStream =
1570 runScheduleWork.simulationWork.useGpuPme
1571 ? &deviceStreamManager->stream(DeviceStreamType::Pme)
1574 pmedata = gmx_pme_init(cr, getNumPmeDomains(cr->dd), inputrec.get(),
1575 nChargePerturbed != 0, nTypePerturbed != 0,
1576 mdrunOptions.reproducible, ewaldcoeff_q, ewaldcoeff_lj,
1577 gmx_omp_nthreads_get(emntPME), pmeRunMode, nullptr,
1578 deviceContext, pmeStream, pmeGpuProgram.get(), mdlog);
1580 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1585 if (EI_DYNAMICS(inputrec->eI))
1587 /* Turn on signal handling on all nodes */
1589 * (A user signal from the PME nodes (if any)
1590 * is communicated to the PP nodes.
1592 signal_handler_install();
1595 pull_t* pull_work = nullptr;
1596 if (thisRankHasDuty(cr, DUTY_PP))
1598 /* Assumes uniform use of the number of OpenMP threads */
1599 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntDefault));
1601 if (inputrec->bPull)
1603 /* Initialize pull code */
1604 pull_work = init_pull(fplog, inputrec->pull, inputrec.get(), &mtop, cr, &atomSets,
1605 inputrec->fepvals->init_lambda);
1606 if (inputrec->pull->bXOutAverage || inputrec->pull->bFOutAverage)
1608 initPullHistory(pull_work, &observablesHistory);
1610 if (EI_DYNAMICS(inputrec->eI) && MASTER(cr))
1612 init_pull_output_files(pull_work, filenames.size(), filenames.data(), oenv, startingBehavior);
1616 std::unique_ptr<EnforcedRotation> enforcedRotation;
1619 /* Initialize enforced rotation code */
1620 enforcedRotation = init_rot(fplog, inputrec.get(), filenames.size(), filenames.data(),
1621 cr, &atomSets, globalState.get(), &mtop, oenv, mdrunOptions,
1625 t_swap* swap = nullptr;
1626 if (inputrec->eSwapCoords != eswapNO)
1628 /* Initialize ion swapping code */
1629 swap = init_swapcoords(fplog, inputrec.get(),
1630 opt2fn_master("-swap", filenames.size(), filenames.data(), cr),
1631 &mtop, globalState.get(), &observablesHistory, cr, &atomSets,
1632 oenv, mdrunOptions, startingBehavior);
1635 /* Let makeConstraints know whether we have essential dynamics constraints. */
1636 auto constr = makeConstraints(mtop, *inputrec, pull_work, doEssentialDynamics, fplog, cr,
1637 ms, &nrnb, wcycle, fr->bMolPBC);
1639 /* Energy terms and groups */
1640 gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
1641 inputrec->fepvals->n_lambda);
1643 /* Kinetic energy data */
1644 gmx_ekindata_t ekind;
1645 init_ekindata(fplog, &mtop, &(inputrec->opts), &ekind, inputrec->cos_accel);
1647 /* Set up interactive MD (IMD) */
1649 makeImdSession(inputrec.get(), cr, wcycle, &enerd, ms, &mtop, mdlog,
1650 MASTER(cr) ? globalState->x.rvec_array() : nullptr, filenames.size(),
1651 filenames.data(), oenv, mdrunOptions.imdOptions, startingBehavior);
1653 if (DOMAINDECOMP(cr))
1655 GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
1656 /* This call is not included in init_domain_decomposition mainly
1657 * because fr->cginfo_mb is set later.
1659 dd_init_bondeds(fplog, cr->dd, mtop, vsite.get(), inputrec.get(),
1660 domdecOptions.checkBondedInteractions, fr->cginfo_mb);
1663 std::unique_ptr<gmx::StatePropagatorDataGpu> stateGpu;
1664 if (gpusWereDetected
1665 && ((runScheduleWork.simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME))
1666 || runScheduleWork.simulationWork.useGpuBufferOps))
1668 GpuApiCallBehavior transferKind = (inputrec->eI == eiMD && !doRerun && !useModularSimulator)
1669 ? GpuApiCallBehavior::Async
1670 : GpuApiCallBehavior::Sync;
1671 GMX_RELEASE_ASSERT(deviceStreamManager != nullptr,
1672 "GPU device stream manager should be initialized to use GPU.");
1673 stateGpu = std::make_unique<gmx::StatePropagatorDataGpu>(
1674 *deviceStreamManager, transferKind, pme_gpu_get_block_size(fr->pmedata), wcycle);
1675 fr->stateGpu = stateGpu.get();
1678 GMX_ASSERT(stopHandlerBuilder_, "Runner must provide StopHandlerBuilder to simulator.");
1679 SimulatorBuilder simulatorBuilder;
1681 simulatorBuilder.add(SimulatorStateData(globalState.get(), &observablesHistory, &enerd, &ekind));
1682 simulatorBuilder.add(std::move(membedHolder));
1683 simulatorBuilder.add(std::move(stopHandlerBuilder_));
1684 simulatorBuilder.add(SimulatorConfig(mdrunOptions, startingBehavior, &runScheduleWork));
1687 simulatorBuilder.add(SimulatorEnv(fplog, cr, ms, mdlog, oenv));
1688 simulatorBuilder.add(Profiling(&nrnb, walltime_accounting, wcycle));
1689 simulatorBuilder.add(ConstraintsParam(
1690 constr.get(), enforcedRotation ? enforcedRotation->getLegacyEnfrot() : nullptr,
1692 // TODO: Separate `fr` to a separate add, and make the `build` handle the coupling sensibly.
1693 simulatorBuilder.add(LegacyInput(static_cast<int>(filenames.size()), filenames.data(),
1694 inputrec.get(), fr));
1695 simulatorBuilder.add(ReplicaExchangeParameters(replExParams));
1696 simulatorBuilder.add(InteractiveMD(imdSession.get()));
1697 simulatorBuilder.add(SimulatorModules(mdModules_->outputProvider(), mdModules_->notifier()));
1698 simulatorBuilder.add(CenterOfMassPulling(pull_work));
1699 // Todo move to an MDModule
1700 simulatorBuilder.add(IonSwapping(swap));
1701 simulatorBuilder.add(TopologyData(&mtop, mdAtoms.get()));
1702 simulatorBuilder.add(BoxDeformationHandle(deform.get()));
1703 simulatorBuilder.add(std::move(modularSimulatorCheckpointData));
1705 // build and run simulator object based on user-input
1706 auto simulator = simulatorBuilder.build(useModularSimulator);
1709 if (fr->pmePpCommGpu)
1711 // destroy object since it is no longer required. (This needs to be done while the GPU context still exists.)
1712 fr->pmePpCommGpu.reset();
1715 if (inputrec->bPull)
1717 finish_pull(pull_work);
1719 finish_swapcoords(swap);
1723 GMX_RELEASE_ASSERT(pmedata, "pmedata was NULL while cr->duty was not DUTY_PP");
1725 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntPME));
1726 gmx_pmeonly(pmedata, cr, &nrnb, wcycle, walltime_accounting, inputrec.get(), pmeRunMode,
1727 deviceStreamManager.get());
1730 wallcycle_stop(wcycle, ewcRUN);
1732 /* Finish up, write some stuff
1733 * if rerunMD, don't write last frame again
1735 finish_run(fplog, mdlog, cr, inputrec.get(), &nrnb, wcycle, walltime_accounting,
1736 fr ? fr->nbv.get() : nullptr, pmedata, EI_DYNAMICS(inputrec->eI) && !isMultiSim(ms));
1738 // clean up cycle counter
1739 wallcycle_destroy(wcycle);
1741 deviceStreamManager.reset(nullptr);
1745 gmx_pme_destroy(pmedata);
1749 // FIXME: this is only here to manually unpin mdAtoms->chargeA_ and state->x,
1750 // before we destroy the GPU context(s)
1751 // Pinned buffers are associated with contexts in CUDA.
1752 // As soon as we destroy GPU contexts after mdrunner() exits, these lines should go.
1753 mdAtoms.reset(nullptr);
1754 globalState.reset(nullptr);
1755 mdModules_.reset(nullptr); // destruct force providers here as they might also use the GPU
1756 gpuBonded.reset(nullptr);
1757 /* Free pinned buffers in *fr */
1760 // TODO convert to C++ so we can get rid of these frees
1764 if (!hwinfo->deviceInfoList.empty())
1766 /* stop the GPU profiler (only CUDA) */
1770 /* With tMPI we need to wait for all ranks to finish deallocation before
1771 * destroying the CUDA context as some tMPI ranks may be sharing
1774 * This is not a concern in OpenCL where we use one context per rank.
1776 * Note: it is safe to not call the barrier on the ranks which do not use GPU,
1777 * but it is easier and more futureproof to call it on the whole node.
1779 * Note that this function needs to be called even if GPUs are not used
1780 * in this run because the PME ranks have no knowledge of whether GPUs
1781 * are used or not, but all ranks need to enter the barrier below.
1782 * \todo Remove this physical node barrier after making sure
1783 * that it's not needed anymore (with a shared GPU run).
1787 physicalNodeComm.barrier();
1789 releaseDevice(deviceInfo);
1791 /* Does what it says */
1792 print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
1793 walltime_accounting_destroy(walltime_accounting);
1795 // Ensure log file content is written
1798 gmx_fio_flush(logFileHandle);
1801 /* Reset FPEs (important for unit tests) by disabling them. Assumes no
1802 * exceptions were enabled before function was called. */
1805 gmx_fedisableexcept();
1808 auto rc = static_cast<int>(gmx_get_stop_condition());
1811 /* we need to join all threads. The sub-threads join when they
1812 exit this function, but the master thread needs to be told to
1822 Mdrunner::~Mdrunner()
1824 // Clean up of the Manager.
1825 // This will end up getting called on every thread-MPI rank, which is unnecessary,
1826 // but okay as long as threads synchronize some time before adding or accessing
1827 // a new set of restraints.
1828 if (restraintManager_)
1830 restraintManager_->clear();
1831 GMX_ASSERT(restraintManager_->countRestraints() == 0,
1832 "restraints added during runner life time should be cleared at runner "
1837 void Mdrunner::addPotential(std::shared_ptr<gmx::IRestraintPotential> puller, const std::string& name)
1839 GMX_ASSERT(restraintManager_, "Mdrunner must have a restraint manager.");
1840 // Not sure if this should be logged through the md logger or something else,
1841 // but it is helpful to have some sort of INFO level message sent somewhere.
1842 // std::cout << "Registering restraint named " << name << std::endl;
1844 // When multiple restraints are used, it may be wasteful to register them separately.
1845 // Maybe instead register an entire Restraint Manager as a force provider.
1846 restraintManager_->addToSpec(std::move(puller), name);
1849 Mdrunner::Mdrunner(std::unique_ptr<MDModules> mdModules) : mdModules_(std::move(mdModules)) {}
1851 Mdrunner::Mdrunner(Mdrunner&&) noexcept = default;
1853 Mdrunner& Mdrunner::operator=(Mdrunner&& /*handle*/) noexcept = default;
1855 class Mdrunner::BuilderImplementation
1858 BuilderImplementation() = delete;
1859 BuilderImplementation(std::unique_ptr<MDModules> mdModules, compat::not_null<SimulationContext*> context);
1860 ~BuilderImplementation();
1862 BuilderImplementation& setExtraMdrunOptions(const MdrunOptions& options,
1863 real forceWarningThreshold,
1864 StartingBehavior startingBehavior);
1866 void addDomdec(const DomdecOptions& options);
1868 void addInput(SimulationInputHandle inputHolder);
1870 void addVerletList(int nstlist);
1872 void addReplicaExchange(const ReplicaExchangeParameters& params);
1874 void addNonBonded(const char* nbpu_opt);
1876 void addPME(const char* pme_opt_, const char* pme_fft_opt_);
1878 void addBondedTaskAssignment(const char* bonded_opt);
1880 void addUpdateTaskAssignment(const char* update_opt);
1882 void addHardwareOptions(const gmx_hw_opt_t& hardwareOptions);
1884 void addFilenames(ArrayRef<const t_filenm> filenames);
1886 void addOutputEnvironment(gmx_output_env_t* outputEnvironment);
1888 void addLogFile(t_fileio* logFileHandle);
1890 void addStopHandlerBuilder(std::unique_ptr<StopHandlerBuilder> builder);
1895 // Default parameters copied from runner.h
1896 // \todo Clarify source(s) of default parameters.
1898 const char* nbpu_opt_ = nullptr;
1899 const char* pme_opt_ = nullptr;
1900 const char* pme_fft_opt_ = nullptr;
1901 const char* bonded_opt_ = nullptr;
1902 const char* update_opt_ = nullptr;
1904 MdrunOptions mdrunOptions_;
1906 DomdecOptions domdecOptions_;
1908 ReplicaExchangeParameters replicaExchangeParameters_;
1910 //! Command-line override for the duration of a neighbor list with the Verlet scheme.
1913 //! World communicator, used for hardware detection and task assignment
1914 MPI_Comm worldCommunicator_ = MPI_COMM_NULL;
1916 //! Multisim communicator handle.
1917 gmx_multisim_t* multiSimulation_;
1919 //! mdrun communicator
1920 MPI_Comm communicator_ = MPI_COMM_NULL;
1922 //! Print a warning if any force is larger than this (in kJ/mol nm).
1923 real forceWarningThreshold_ = -1;
1925 //! Whether the simulation will start afresh, or restart with/without appending.
1926 StartingBehavior startingBehavior_ = StartingBehavior::NewSimulation;
1928 //! The modules that comprise the functionality of mdrun.
1929 std::unique_ptr<MDModules> mdModules_;
1931 //! \brief Parallelism information.
1932 gmx_hw_opt_t hardwareOptions_;
1934 //! filename options for simulation.
1935 ArrayRef<const t_filenm> filenames_;
1937 /*! \brief Handle to output environment.
1939 * \todo gmx_output_env_t needs lifetime management.
1941 gmx_output_env_t* outputEnvironment_ = nullptr;
1943 /*! \brief Non-owning handle to MD log file.
1945 * \todo Context should own output facilities for client.
1946 * \todo Improve log file handle management.
1948 * Code managing the FILE* relies on the ability to set it to
1949 * nullptr to check whether the filehandle is valid.
1951 t_fileio* logFileHandle_ = nullptr;
1954 * \brief Builder for simulation stop signal handler.
1956 std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder_ = nullptr;
1958 SimulationInputHandle inputHolder_;
1961 Mdrunner::BuilderImplementation::BuilderImplementation(std::unique_ptr<MDModules> mdModules,
1962 compat::not_null<SimulationContext*> context) :
1963 mdModules_(std::move(mdModules))
1965 worldCommunicator_ = context->worldCommunicator_;
1966 communicator_ = context->simulationCommunicator_;
1967 multiSimulation_ = context->multiSimulation_.get();
1970 Mdrunner::BuilderImplementation::~BuilderImplementation() = default;
1972 Mdrunner::BuilderImplementation&
1973 Mdrunner::BuilderImplementation::setExtraMdrunOptions(const MdrunOptions& options,
1974 const real forceWarningThreshold,
1975 const StartingBehavior startingBehavior)
1977 mdrunOptions_ = options;
1978 forceWarningThreshold_ = forceWarningThreshold;
1979 startingBehavior_ = startingBehavior;
1983 void Mdrunner::BuilderImplementation::addDomdec(const DomdecOptions& options)
1985 domdecOptions_ = options;
1988 void Mdrunner::BuilderImplementation::addVerletList(int nstlist)
1993 void Mdrunner::BuilderImplementation::addReplicaExchange(const ReplicaExchangeParameters& params)
1995 replicaExchangeParameters_ = params;
1998 Mdrunner Mdrunner::BuilderImplementation::build()
2000 auto newRunner = Mdrunner(std::move(mdModules_));
2002 newRunner.mdrunOptions = mdrunOptions_;
2003 newRunner.pforce = forceWarningThreshold_;
2004 newRunner.startingBehavior = startingBehavior_;
2005 newRunner.domdecOptions = domdecOptions_;
2007 // \todo determine an invariant to check or confirm that all gmx_hw_opt_t objects are valid
2008 newRunner.hw_opt = hardwareOptions_;
2010 // No invariant to check. This parameter exists to optionally override other behavior.
2011 newRunner.nstlist_cmdline = nstlist_;
2013 newRunner.replExParams = replicaExchangeParameters_;
2015 newRunner.filenames = filenames_;
2017 newRunner.worldCommunicator = worldCommunicator_;
2019 newRunner.communicator = communicator_;
2021 // nullptr is a valid value for the multisim handle
2022 newRunner.ms = multiSimulation_;
2026 newRunner.inputHolder_ = std::move(inputHolder_);
2030 GMX_THROW(gmx::APIError("MdrunnerBuilder::addInput() is required before build()."));
2033 // \todo Clarify ownership and lifetime management for gmx_output_env_t
2034 // \todo Update sanity checking when output environment has clearly specified invariants.
2035 // Initialization and default values for oenv are not well specified in the current version.
2036 if (outputEnvironment_)
2038 newRunner.oenv = outputEnvironment_;
2042 GMX_THROW(gmx::APIError(
2043 "MdrunnerBuilder::addOutputEnvironment() is required before build()"));
2046 newRunner.logFileHandle = logFileHandle_;
2050 newRunner.nbpu_opt = nbpu_opt_;
2054 GMX_THROW(gmx::APIError("MdrunnerBuilder::addNonBonded() is required before build()"));
2057 if (pme_opt_ && pme_fft_opt_)
2059 newRunner.pme_opt = pme_opt_;
2060 newRunner.pme_fft_opt = pme_fft_opt_;
2064 GMX_THROW(gmx::APIError("MdrunnerBuilder::addElectrostatics() is required before build()"));
2069 newRunner.bonded_opt = bonded_opt_;
2073 GMX_THROW(gmx::APIError(
2074 "MdrunnerBuilder::addBondedTaskAssignment() is required before build()"));
2079 newRunner.update_opt = update_opt_;
2083 GMX_THROW(gmx::APIError(
2084 "MdrunnerBuilder::addUpdateTaskAssignment() is required before build() "));
2088 newRunner.restraintManager_ = std::make_unique<gmx::RestraintManager>();
2090 if (stopHandlerBuilder_)
2092 newRunner.stopHandlerBuilder_ = std::move(stopHandlerBuilder_);
2096 newRunner.stopHandlerBuilder_ = std::make_unique<StopHandlerBuilder>();
2102 void Mdrunner::BuilderImplementation::addNonBonded(const char* nbpu_opt)
2104 nbpu_opt_ = nbpu_opt;
2107 void Mdrunner::BuilderImplementation::addPME(const char* pme_opt, const char* pme_fft_opt)
2110 pme_fft_opt_ = pme_fft_opt;
2113 void Mdrunner::BuilderImplementation::addBondedTaskAssignment(const char* bonded_opt)
2115 bonded_opt_ = bonded_opt;
2118 void Mdrunner::BuilderImplementation::addUpdateTaskAssignment(const char* update_opt)
2120 update_opt_ = update_opt;
2123 void Mdrunner::BuilderImplementation::addHardwareOptions(const gmx_hw_opt_t& hardwareOptions)
2125 hardwareOptions_ = hardwareOptions;
2128 void Mdrunner::BuilderImplementation::addFilenames(ArrayRef<const t_filenm> filenames)
2130 filenames_ = filenames;
2133 void Mdrunner::BuilderImplementation::addOutputEnvironment(gmx_output_env_t* outputEnvironment)
2135 outputEnvironment_ = outputEnvironment;
2138 void Mdrunner::BuilderImplementation::addLogFile(t_fileio* logFileHandle)
2140 logFileHandle_ = logFileHandle;
2143 void Mdrunner::BuilderImplementation::addStopHandlerBuilder(std::unique_ptr<StopHandlerBuilder> builder)
2145 stopHandlerBuilder_ = std::move(builder);
2148 void Mdrunner::BuilderImplementation::addInput(SimulationInputHandle inputHolder)
2150 inputHolder_ = std::move(inputHolder);
2153 MdrunnerBuilder::MdrunnerBuilder(std::unique_ptr<MDModules> mdModules,
2154 compat::not_null<SimulationContext*> context) :
2155 impl_{ std::make_unique<Mdrunner::BuilderImplementation>(std::move(mdModules), context) }
2159 MdrunnerBuilder::~MdrunnerBuilder() = default;
2161 MdrunnerBuilder& MdrunnerBuilder::addSimulationMethod(const MdrunOptions& options,
2162 real forceWarningThreshold,
2163 const StartingBehavior startingBehavior)
2165 impl_->setExtraMdrunOptions(options, forceWarningThreshold, startingBehavior);
2169 MdrunnerBuilder& MdrunnerBuilder::addDomainDecomposition(const DomdecOptions& options)
2171 impl_->addDomdec(options);
2175 MdrunnerBuilder& MdrunnerBuilder::addNeighborList(int nstlist)
2177 impl_->addVerletList(nstlist);
2181 MdrunnerBuilder& MdrunnerBuilder::addReplicaExchange(const ReplicaExchangeParameters& params)
2183 impl_->addReplicaExchange(params);
2187 MdrunnerBuilder& MdrunnerBuilder::addNonBonded(const char* nbpu_opt)
2189 impl_->addNonBonded(nbpu_opt);
2193 MdrunnerBuilder& MdrunnerBuilder::addElectrostatics(const char* pme_opt, const char* pme_fft_opt)
2195 // The builder method may become more general in the future, but in this version,
2196 // parameters for PME electrostatics are both required and the only parameters
2198 if (pme_opt && pme_fft_opt)
2200 impl_->addPME(pme_opt, pme_fft_opt);
2205 gmx::InvalidInputError("addElectrostatics() arguments must be non-null pointers."));
2210 MdrunnerBuilder& MdrunnerBuilder::addBondedTaskAssignment(const char* bonded_opt)
2212 impl_->addBondedTaskAssignment(bonded_opt);
2216 MdrunnerBuilder& MdrunnerBuilder::addUpdateTaskAssignment(const char* update_opt)
2218 impl_->addUpdateTaskAssignment(update_opt);
2222 Mdrunner MdrunnerBuilder::build()
2224 return impl_->build();
2227 MdrunnerBuilder& MdrunnerBuilder::addHardwareOptions(const gmx_hw_opt_t& hardwareOptions)
2229 impl_->addHardwareOptions(hardwareOptions);
2233 MdrunnerBuilder& MdrunnerBuilder::addFilenames(ArrayRef<const t_filenm> filenames)
2235 impl_->addFilenames(filenames);
2239 MdrunnerBuilder& MdrunnerBuilder::addOutputEnvironment(gmx_output_env_t* outputEnvironment)
2241 impl_->addOutputEnvironment(outputEnvironment);
2245 MdrunnerBuilder& MdrunnerBuilder::addLogFile(t_fileio* logFileHandle)
2247 impl_->addLogFile(logFileHandle);
2251 MdrunnerBuilder& MdrunnerBuilder::addStopHandlerBuilder(std::unique_ptr<StopHandlerBuilder> builder)
2253 impl_->addStopHandlerBuilder(std::move(builder));
2257 MdrunnerBuilder& MdrunnerBuilder::addInput(SimulationInputHandle input)
2259 impl_->addInput(std::move(input));
2263 MdrunnerBuilder::MdrunnerBuilder(MdrunnerBuilder&&) noexcept = default;
2265 MdrunnerBuilder& MdrunnerBuilder::operator=(MdrunnerBuilder&&) noexcept = default;