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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
58 #include "gromacs/commandline/filenm.h"
59 #include "gromacs/compat/make_unique.h"
60 #include "gromacs/domdec/domdec.h"
61 #include "gromacs/domdec/domdec_struct.h"
62 #include "gromacs/domdec/localatomsetmanager.h"
63 #include "gromacs/ewald/ewald-utils.h"
64 #include "gromacs/ewald/pme.h"
65 #include "gromacs/ewald/pme-gpu-program.h"
66 #include "gromacs/fileio/checkpoint.h"
67 #include "gromacs/fileio/gmxfio.h"
68 #include "gromacs/fileio/oenv.h"
69 #include "gromacs/fileio/tpxio.h"
70 #include "gromacs/gmxlib/network.h"
71 #include "gromacs/gmxlib/nrnb.h"
72 #include "gromacs/gpu_utils/clfftinitializer.h"
73 #include "gromacs/gpu_utils/gpu_utils.h"
74 #include "gromacs/hardware/cpuinfo.h"
75 #include "gromacs/hardware/detecthardware.h"
76 #include "gromacs/hardware/printhardware.h"
77 #include "gromacs/listed-forces/disre.h"
78 #include "gromacs/listed-forces/orires.h"
79 #include "gromacs/math/functions.h"
80 #include "gromacs/math/utilities.h"
81 #include "gromacs/math/vec.h"
82 #include "gromacs/mdlib/boxdeformation.h"
83 #include "gromacs/mdlib/calc_verletbuf.h"
84 #include "gromacs/mdlib/forcerec.h"
85 #include "gromacs/mdlib/gmx_omp_nthreads.h"
86 #include "gromacs/mdlib/makeconstraints.h"
87 #include "gromacs/mdlib/md_support.h"
88 #include "gromacs/mdlib/mdatoms.h"
89 #include "gromacs/mdlib/mdrun.h"
90 #include "gromacs/mdlib/membed.h"
91 #include "gromacs/mdlib/nb_verlet.h"
92 #include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
93 #include "gromacs/mdlib/nbnxn_search.h"
94 #include "gromacs/mdlib/nbnxn_tuning.h"
95 #include "gromacs/mdlib/qmmm.h"
96 #include "gromacs/mdlib/sighandler.h"
97 #include "gromacs/mdlib/sim_util.h"
98 #include "gromacs/mdlib/stophandler.h"
99 #include "gromacs/mdrun/legacyoptions.h"
100 #include "gromacs/mdrun/logging.h"
101 #include "gromacs/mdrun/multisim.h"
102 #include "gromacs/mdrun/simulationcontext.h"
103 #include "gromacs/mdrunutility/mdmodules.h"
104 #include "gromacs/mdrunutility/threadaffinity.h"
105 #include "gromacs/mdtypes/commrec.h"
106 #include "gromacs/mdtypes/fcdata.h"
107 #include "gromacs/mdtypes/inputrec.h"
108 #include "gromacs/mdtypes/md_enums.h"
109 #include "gromacs/mdtypes/observableshistory.h"
110 #include "gromacs/mdtypes/state.h"
111 #include "gromacs/pbcutil/pbc.h"
112 #include "gromacs/pulling/output.h"
113 #include "gromacs/pulling/pull.h"
114 #include "gromacs/pulling/pull_rotation.h"
115 #include "gromacs/restraint/manager.h"
116 #include "gromacs/restraint/restraintmdmodule.h"
117 #include "gromacs/restraint/restraintpotential.h"
118 #include "gromacs/swap/swapcoords.h"
119 #include "gromacs/taskassignment/decidegpuusage.h"
120 #include "gromacs/taskassignment/resourcedivision.h"
121 #include "gromacs/taskassignment/taskassignment.h"
122 #include "gromacs/taskassignment/usergpuids.h"
123 #include "gromacs/timing/wallcycle.h"
124 #include "gromacs/topology/mtop_util.h"
125 #include "gromacs/trajectory/trajectoryframe.h"
126 #include "gromacs/utility/basenetwork.h"
127 #include "gromacs/utility/cstringutil.h"
128 #include "gromacs/utility/exceptions.h"
129 #include "gromacs/utility/fatalerror.h"
130 #include "gromacs/utility/filestream.h"
131 #include "gromacs/utility/gmxassert.h"
132 #include "gromacs/utility/gmxmpi.h"
133 #include "gromacs/utility/logger.h"
134 #include "gromacs/utility/loggerbuilder.h"
135 #include "gromacs/utility/physicalnodecommunicator.h"
136 #include "gromacs/utility/pleasecite.h"
137 #include "gromacs/utility/programcontext.h"
138 #include "gromacs/utility/smalloc.h"
139 #include "gromacs/utility/stringutil.h"
141 #include "integrator.h"
142 #include "replicaexchange.h"
145 #include "corewrap.h"
151 /*! \brief Barrier for safe simultaneous thread access to mdrunner data
153 * Used to ensure that the master thread does not modify mdrunner during copy
154 * on the spawned threads. */
155 static void threadMpiMdrunnerAccessBarrier()
158 MPI_Barrier(MPI_COMM_WORLD
);
162 Mdrunner
Mdrunner::cloneOnSpawnedThread() const
164 auto newRunner
= Mdrunner();
166 // All runners in the same process share a restraint manager resource because it is
167 // part of the interface to the client code, which is associated only with the
168 // original thread. Handles to the same resources can be obtained by copy.
170 newRunner
.restraintManager_
= compat::make_unique
<RestraintManager
>(*restraintManager_
);
173 // Copy original cr pointer before master thread can pass the thread barrier
174 newRunner
.cr
= reinitialize_commrec_for_this_thread(cr
);
176 // Copy members of master runner.
177 // \todo Replace with builder when Simulation context and/or runner phases are better defined.
178 // Ref https://redmine.gromacs.org/issues/2587 and https://redmine.gromacs.org/issues/2375
179 newRunner
.hw_opt
= hw_opt
;
180 newRunner
.filenames
= filenames
;
182 newRunner
.oenv
= oenv
;
183 newRunner
.mdrunOptions
= mdrunOptions
;
184 newRunner
.domdecOptions
= domdecOptions
;
185 newRunner
.nbpu_opt
= nbpu_opt
;
186 newRunner
.pme_opt
= pme_opt
;
187 newRunner
.pme_fft_opt
= pme_fft_opt
;
188 newRunner
.nstlist_cmdline
= nstlist_cmdline
;
189 newRunner
.replExParams
= replExParams
;
190 newRunner
.pforce
= pforce
;
192 newRunner
.stopHandlerBuilder_
= compat::make_unique
<StopHandlerBuilder
>(*stopHandlerBuilder_
);
194 threadMpiMdrunnerAccessBarrier();
196 GMX_RELEASE_ASSERT(!MASTER(newRunner
.cr
), "cloneOnSpawnedThread should only be called on spawned threads");
201 /*! \brief The callback used for running on spawned threads.
203 * Obtains the pointer to the master mdrunner object from the one
204 * argument permitted to the thread-launch API call, copies it to make
205 * a new runner for this thread, reinitializes necessary data, and
206 * proceeds to the simulation. */
207 static void mdrunner_start_fn(const void *arg
)
211 auto masterMdrunner
= reinterpret_cast<const gmx::Mdrunner
*>(arg
);
212 /* copy the arg list to make sure that it's thread-local. This
213 doesn't copy pointed-to items, of course; fnm, cr and fplog
214 are reset in the call below, all others should be const. */
215 gmx::Mdrunner mdrunner
= masterMdrunner
->cloneOnSpawnedThread();
218 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
222 /*! \brief Start thread-MPI threads.
224 * Called by mdrunner() to start a specific number of threads
225 * (including the main thread) for thread-parallel runs. This in turn
226 * calls mdrunner() for each thread. All options are the same as for
228 t_commrec
*Mdrunner::spawnThreads(int numThreadsToLaunch
) const
231 /* first check whether we even need to start tMPI */
232 if (numThreadsToLaunch
< 2)
238 /* now spawn new threads that start mdrunner_start_fn(), while
239 the main thread returns, we set thread affinity later */
240 if (tMPI_Init_fn(TRUE
, numThreadsToLaunch
, TMPI_AFFINITY_NONE
,
241 mdrunner_start_fn
, static_cast<const void*>(this)) != TMPI_SUCCESS
)
243 GMX_THROW(gmx::InternalError("Failed to spawn thread-MPI threads"));
246 threadMpiMdrunnerAccessBarrier();
248 GMX_UNUSED_VALUE(mdrunner_start_fn
);
251 return reinitialize_commrec_for_this_thread(cr
);
256 /*! \brief Initialize variables for Verlet scheme simulation */
257 static void prepare_verlet_scheme(FILE *fplog
,
261 const gmx_mtop_t
*mtop
,
263 bool makeGpuPairList
,
264 const gmx::CpuInfo
&cpuinfo
)
266 /* For NVE simulations, we will retain the initial list buffer */
267 if (EI_DYNAMICS(ir
->eI
) &&
268 ir
->verletbuf_tol
> 0 &&
269 !(EI_MD(ir
->eI
) && ir
->etc
== etcNO
))
271 /* Update the Verlet buffer size for the current run setup */
273 /* Here we assume SIMD-enabled kernels are being used. But as currently
274 * calc_verlet_buffer_size gives the same results for 4x8 and 4x4
275 * and 4x2 gives a larger buffer than 4x4, this is ok.
277 ListSetupType listType
= (makeGpuPairList
? ListSetupType::Gpu
: ListSetupType::CpuSimdWhenSupported
);
278 VerletbufListSetup listSetup
= verletbufGetSafeListSetup(listType
);
281 calc_verlet_buffer_size(mtop
, det(box
), ir
, ir
->nstlist
, ir
->nstlist
- 1, -1, &listSetup
, nullptr, &rlist_new
);
283 if (rlist_new
!= ir
->rlist
)
285 if (fplog
!= nullptr)
287 fprintf(fplog
, "\nChanging rlist from %g to %g for non-bonded %dx%d atom kernels\n\n",
288 ir
->rlist
, rlist_new
,
289 listSetup
.cluster_size_i
, listSetup
.cluster_size_j
);
291 ir
->rlist
= rlist_new
;
295 if (nstlist_cmdline
> 0 && (!EI_DYNAMICS(ir
->eI
) || ir
->verletbuf_tol
<= 0))
297 gmx_fatal(FARGS
, "Can not set nstlist without %s",
298 !EI_DYNAMICS(ir
->eI
) ? "dynamics" : "verlet-buffer-tolerance");
301 if (EI_DYNAMICS(ir
->eI
))
303 /* Set or try nstlist values */
304 increaseNstlist(fplog
, cr
, ir
, nstlist_cmdline
, mtop
, box
, makeGpuPairList
, cpuinfo
);
308 /*! \brief Override the nslist value in inputrec
310 * with value passed on the command line (if any)
312 static void override_nsteps_cmdline(const gmx::MDLogger
&mdlog
,
313 int64_t nsteps_cmdline
,
318 /* override with anything else than the default -2 */
319 if (nsteps_cmdline
> -2)
321 char sbuf_steps
[STEPSTRSIZE
];
322 char sbuf_msg
[STRLEN
];
324 ir
->nsteps
= nsteps_cmdline
;
325 if (EI_DYNAMICS(ir
->eI
) && nsteps_cmdline
!= -1)
327 sprintf(sbuf_msg
, "Overriding nsteps with value passed on the command line: %s steps, %.3g ps",
328 gmx_step_str(nsteps_cmdline
, sbuf_steps
),
329 fabs(nsteps_cmdline
*ir
->delta_t
));
333 sprintf(sbuf_msg
, "Overriding nsteps with value passed on the command line: %s steps",
334 gmx_step_str(nsteps_cmdline
, sbuf_steps
));
337 GMX_LOG(mdlog
.warning
).asParagraph().appendText(sbuf_msg
);
339 else if (nsteps_cmdline
< -2)
341 gmx_fatal(FARGS
, "Invalid nsteps value passed on the command line: %" PRId64
,
344 /* Do nothing if nsteps_cmdline == -2 */
350 /*! \brief Return whether GPU acceleration of nonbondeds is supported with the given settings.
352 * If not, and if a warning may be issued, logs a warning about
353 * falling back to CPU code. With thread-MPI, only the first
354 * call to this function should have \c issueWarning true. */
355 static bool gpuAccelerationOfNonbondedIsUseful(const MDLogger
&mdlog
,
356 const t_inputrec
*ir
,
359 if (ir
->opts
.ngener
- ir
->nwall
> 1)
361 /* The GPU code does not support more than one energy group.
362 * If the user requested GPUs explicitly, a fatal error is given later.
366 GMX_LOG(mdlog
.warning
).asParagraph()
367 .appendText("Multiple energy groups is not implemented for GPUs, falling back to the CPU. "
368 "For better performance, run on the GPU without energy groups and then do "
369 "gmx mdrun -rerun option on the trajectory with an energy group .tpr file.");
376 //! Initializes the logger for mdrun.
377 static gmx::LoggerOwner
buildLogger(FILE *fplog
, const t_commrec
*cr
)
379 gmx::LoggerBuilder builder
;
380 if (fplog
!= nullptr)
382 builder
.addTargetFile(gmx::MDLogger::LogLevel::Info
, fplog
);
384 if (cr
== nullptr || SIMMASTER(cr
))
386 builder
.addTargetStream(gmx::MDLogger::LogLevel::Warning
,
387 &gmx::TextOutputFile::standardError());
389 return builder
.build();
392 //! Make a TaskTarget from an mdrun argument string.
393 static TaskTarget
findTaskTarget(const char *optionString
)
395 TaskTarget returnValue
= TaskTarget::Auto
;
397 if (strncmp(optionString
, "auto", 3) == 0)
399 returnValue
= TaskTarget::Auto
;
401 else if (strncmp(optionString
, "cpu", 3) == 0)
403 returnValue
= TaskTarget::Cpu
;
405 else if (strncmp(optionString
, "gpu", 3) == 0)
407 returnValue
= TaskTarget::Gpu
;
411 GMX_ASSERT(false, "Option string should have been checked for sanity already");
417 int Mdrunner::mdrunner()
421 t_forcerec
*fr
= nullptr;
422 t_fcdata
*fcd
= nullptr;
423 real ewaldcoeff_q
= 0;
424 real ewaldcoeff_lj
= 0;
425 int nChargePerturbed
= -1, nTypePerturbed
= 0;
426 gmx_wallcycle_t wcycle
;
427 gmx_walltime_accounting_t walltime_accounting
= nullptr;
429 int64_t reset_counters
;
430 int nthreads_pme
= 1;
431 gmx_membed_t
* membed
= nullptr;
432 gmx_hw_info_t
*hwinfo
= nullptr;
434 /* CAUTION: threads may be started later on in this function, so
435 cr doesn't reflect the final parallel state right now */
436 std::unique_ptr
<gmx::MDModules
> mdModules(new gmx::MDModules
);
437 t_inputrec inputrecInstance
;
438 t_inputrec
*inputrec
= &inputrecInstance
;
441 bool doMembed
= opt2bSet("-membed", filenames
.size(), filenames
.data());
442 bool doRerun
= mdrunOptions
.rerun
;
444 // Handle task-assignment related user options.
445 EmulateGpuNonbonded emulateGpuNonbonded
= (getenv("GMX_EMULATE_GPU") != nullptr ?
446 EmulateGpuNonbonded::Yes
: EmulateGpuNonbonded::No
);
447 std::vector
<int> gpuIdsAvailable
;
450 gpuIdsAvailable
= parseUserGpuIds(hw_opt
.gpuIdsAvailable
);
451 // TODO We could put the GPU IDs into a std::map to find
452 // duplicates, but for the small numbers of IDs involved, this
453 // code is simple and fast.
454 for (size_t i
= 0; i
!= gpuIdsAvailable
.size(); ++i
)
456 for (size_t j
= i
+1; j
!= gpuIdsAvailable
.size(); ++j
)
458 if (gpuIdsAvailable
[i
] == gpuIdsAvailable
[j
])
460 GMX_THROW(InvalidInputError(formatString("The string of available GPU device IDs '%s' may not contain duplicate device IDs", hw_opt
.gpuIdsAvailable
.c_str())));
465 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
467 std::vector
<int> userGpuTaskAssignment
;
470 userGpuTaskAssignment
= parseUserGpuIds(hw_opt
.userGpuTaskAssignment
);
472 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
473 auto nonbondedTarget
= findTaskTarget(nbpu_opt
);
474 auto pmeTarget
= findTaskTarget(pme_opt
);
475 auto pmeFftTarget
= findTaskTarget(pme_fft_opt
);
476 PmeRunMode pmeRunMode
= PmeRunMode::None
;
478 // Here we assume that SIMMASTER(cr) does not change even after the
479 // threads are started.
481 FILE *fplog
= nullptr;
482 // If we are appending, we don't write log output because we need
483 // to check that the old log file matches what the checkpoint file
484 // expects. Otherwise, we should start to write log output now if
485 // there is a file ready for it.
486 if (logFileHandle
!= nullptr && !mdrunOptions
.continuationOptions
.appendFiles
)
488 fplog
= gmx_fio_getfp(logFileHandle
);
490 gmx::LoggerOwner
logOwner(buildLogger(fplog
, cr
));
491 gmx::MDLogger
mdlog(logOwner
.logger());
493 // TODO The thread-MPI master rank makes a working
494 // PhysicalNodeCommunicator here, but it gets rebuilt by all ranks
495 // after the threads have been launched. This works because no use
496 // is made of that communicator until after the execution paths
497 // have rejoined. But it is likely that we can improve the way
498 // this is expressed, e.g. by expressly running detection only the
499 // master rank for thread-MPI, rather than relying on the mutex
500 // and reference count.
501 PhysicalNodeCommunicator
physicalNodeComm(MPI_COMM_WORLD
, gmx_physicalnode_id_hash());
502 hwinfo
= gmx_detect_hardware(mdlog
, physicalNodeComm
);
504 gmx_print_detected_hardware(fplog
, cr
, ms
, mdlog
, hwinfo
);
506 std::vector
<int> gpuIdsToUse
;
507 auto compatibleGpus
= getCompatibleGpus(hwinfo
->gpu_info
);
508 if (gpuIdsAvailable
.empty())
510 gpuIdsToUse
= compatibleGpus
;
514 for (const auto &availableGpuId
: gpuIdsAvailable
)
516 bool availableGpuIsCompatible
= false;
517 for (const auto &compatibleGpuId
: compatibleGpus
)
519 if (availableGpuId
== compatibleGpuId
)
521 availableGpuIsCompatible
= true;
525 if (!availableGpuIsCompatible
)
527 gmx_fatal(FARGS
, "You limited the set of compatible GPUs to a set that included ID #%d, but that ID is not for a compatible GPU. List only compatible GPUs.", availableGpuId
);
529 gpuIdsToUse
.push_back(availableGpuId
);
533 if (fplog
!= nullptr)
535 /* Print references after all software/hardware printing */
536 please_cite(fplog
, "Abraham2015");
537 please_cite(fplog
, "Pall2015");
538 please_cite(fplog
, "Pronk2013");
539 please_cite(fplog
, "Hess2008b");
540 please_cite(fplog
, "Spoel2005a");
541 please_cite(fplog
, "Lindahl2001a");
542 please_cite(fplog
, "Berendsen95a");
543 writeSourceDoi(fplog
);
546 std::unique_ptr
<t_state
> globalState
;
550 /* Only the master rank has the global state */
551 globalState
= compat::make_unique
<t_state
>();
553 /* Read (nearly) all data required for the simulation */
554 read_tpx_state(ftp2fn(efTPR
, filenames
.size(), filenames
.data()), inputrec
, globalState
.get(), &mtop
);
556 /* In rerun, set velocities to zero if present */
557 if (doRerun
&& ((globalState
->flags
& (1 << estV
)) != 0))
559 // rerun does not use velocities
560 GMX_LOG(mdlog
.info
).asParagraph().appendText(
561 "Rerun trajectory contains velocities. Rerun does only evaluate "
562 "potential energy and forces. The velocities will be ignored.");
563 for (int i
= 0; i
< globalState
->natoms
; i
++)
565 clear_rvec(globalState
->v
[i
]);
567 globalState
->flags
&= ~(1 << estV
);
570 if (inputrec
->cutoff_scheme
!= ecutsVERLET
)
572 if (nstlist_cmdline
> 0)
574 gmx_fatal(FARGS
, "Can not set nstlist with the group cut-off scheme");
577 if (!compatibleGpus
.empty())
579 GMX_LOG(mdlog
.warning
).asParagraph().appendText(
580 "NOTE: GPU(s) found, but the current simulation can not use GPUs\n"
581 " To use a GPU, set the mdp option: cutoff-scheme = Verlet");
586 /* Check and update the hardware options for internal consistency */
587 check_and_update_hw_opt_1(mdlog
, &hw_opt
, cr
, domdecOptions
.numPmeRanks
);
589 /* Early check for externally set process affinity. */
590 gmx_check_thread_affinity_set(mdlog
, cr
,
591 &hw_opt
, hwinfo
->nthreads_hw_avail
, FALSE
);
593 if (GMX_THREAD_MPI
&& SIMMASTER(cr
))
595 if (domdecOptions
.numPmeRanks
> 0 && hw_opt
.nthreads_tmpi
<= 0)
597 gmx_fatal(FARGS
, "You need to explicitly specify the number of MPI threads (-ntmpi) when using separate PME ranks");
600 /* Since the master knows the cut-off scheme, update hw_opt for this.
601 * This is done later for normal MPI and also once more with tMPI
602 * for all tMPI ranks.
604 check_and_update_hw_opt_2(&hw_opt
, inputrec
->cutoff_scheme
);
606 bool useGpuForNonbonded
= false;
607 bool useGpuForPme
= false;
610 // If the user specified the number of ranks, then we must
611 // respect that, but in default mode, we need to allow for
612 // the number of GPUs to choose the number of ranks.
614 useGpuForNonbonded
= decideWhetherToUseGpusForNonbondedWithThreadMpi
615 (nonbondedTarget
, gpuIdsToUse
, userGpuTaskAssignment
, emulateGpuNonbonded
,
616 inputrec
->cutoff_scheme
== ecutsVERLET
,
617 gpuAccelerationOfNonbondedIsUseful(mdlog
, inputrec
, GMX_THREAD_MPI
),
618 hw_opt
.nthreads_tmpi
);
619 auto canUseGpuForPme
= pme_gpu_supports_build(nullptr) && pme_gpu_supports_input(*inputrec
, mtop
, nullptr);
620 useGpuForPme
= decideWhetherToUseGpusForPmeWithThreadMpi
621 (useGpuForNonbonded
, pmeTarget
, gpuIdsToUse
, userGpuTaskAssignment
,
622 canUseGpuForPme
, hw_opt
.nthreads_tmpi
, domdecOptions
.numPmeRanks
);
625 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
627 /* Determine how many thread-MPI ranks to start.
629 * TODO Over-writing the user-supplied value here does
630 * prevent any possible subsequent checks from working
632 hw_opt
.nthreads_tmpi
= get_nthreads_mpi(hwinfo
,
641 // Now start the threads for thread MPI.
642 cr
= spawnThreads(hw_opt
.nthreads_tmpi
);
643 /* The main thread continues here with a new cr. We don't deallocate
644 the old cr because other threads may still be reading it. */
645 // TODO Both master and spawned threads call dup_tfn and
646 // reinitialize_commrec_for_this_thread. Find a way to express
648 physicalNodeComm
= PhysicalNodeCommunicator(MPI_COMM_WORLD
, gmx_physicalnode_id_hash());
650 // END OF CAUTION: cr and physicalNodeComm are now reliable
654 /* now broadcast everything to the non-master nodes/threads: */
655 init_parallel(cr
, inputrec
, &mtop
);
658 // Now each rank knows the inputrec that SIMMASTER read and used,
659 // and (if applicable) cr->nnodes has been assigned the number of
660 // thread-MPI ranks that have been chosen. The ranks can now all
661 // run the task-deciding functions and will agree on the result
662 // without needing to communicate.
664 // TODO Should we do the communication in debug mode to support
665 // having an assertion?
667 // Note that these variables describe only their own node.
668 bool useGpuForNonbonded
= false;
669 bool useGpuForPme
= false;
672 // It's possible that there are different numbers of GPUs on
673 // different nodes, which is the user's responsibilty to
674 // handle. If unsuitable, we will notice that during task
676 bool gpusWereDetected
= hwinfo
->ngpu_compatible_tot
> 0;
677 useGpuForNonbonded
= decideWhetherToUseGpusForNonbonded(nonbondedTarget
, userGpuTaskAssignment
,
678 emulateGpuNonbonded
, inputrec
->cutoff_scheme
== ecutsVERLET
,
679 gpuAccelerationOfNonbondedIsUseful(mdlog
, inputrec
, !GMX_THREAD_MPI
),
681 auto canUseGpuForPme
= pme_gpu_supports_build(nullptr) && pme_gpu_supports_input(*inputrec
, mtop
, nullptr);
682 useGpuForPme
= decideWhetherToUseGpusForPme(useGpuForNonbonded
, pmeTarget
, userGpuTaskAssignment
,
683 canUseGpuForPme
, cr
->nnodes
, domdecOptions
.numPmeRanks
,
686 pmeRunMode
= (useGpuForPme
? PmeRunMode::GPU
: PmeRunMode::CPU
);
687 if (pmeRunMode
== PmeRunMode::GPU
)
689 if (pmeFftTarget
== TaskTarget::Cpu
)
691 pmeRunMode
= PmeRunMode::Mixed
;
694 else if (pmeFftTarget
== TaskTarget::Gpu
)
696 gmx_fatal(FARGS
, "Assigning FFTs to GPU requires PME to be assigned to GPU as well. With PME on CPU you should not be using -pmefft.");
699 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
702 // TODO: hide restraint implementation details from Mdrunner.
703 // There is nothing unique about restraints at this point as far as the
704 // Mdrunner is concerned. The Mdrunner should just be getting a sequence of
705 // factory functions from the SimulationContext on which to call mdModules->add().
706 // TODO: capture all restraints into a single RestraintModule, passed to the runner builder.
707 for (auto && restraint
: restraintManager_
->getRestraints())
709 auto module
= RestraintMDModule::create(restraint
,
711 mdModules
->add(std::move(module
));
714 // TODO: Error handling
715 mdModules
->assignOptionsToModules(*inputrec
->params
, nullptr);
717 if (fplog
!= nullptr)
719 pr_inputrec(fplog
, 0, "Input Parameters", inputrec
, FALSE
);
720 fprintf(fplog
, "\n");
725 /* now make sure the state is initialized and propagated */
726 set_state_entries(globalState
.get(), inputrec
);
729 /* NM and TPI parallelize over force/energy calculations, not atoms,
730 * so we need to initialize and broadcast the global state.
732 if (inputrec
->eI
== eiNM
|| inputrec
->eI
== eiTPI
)
736 globalState
= compat::make_unique
<t_state
>();
738 broadcastStateWithoutDynamics(cr
, globalState
.get());
741 /* A parallel command line option consistency check that we can
742 only do after any threads have started. */
743 if (!PAR(cr
) && (domdecOptions
.numCells
[XX
] > 1 ||
744 domdecOptions
.numCells
[YY
] > 1 ||
745 domdecOptions
.numCells
[ZZ
] > 1 ||
746 domdecOptions
.numPmeRanks
> 0))
749 "The -dd or -npme option request a parallel simulation, "
751 "but %s was compiled without threads or MPI enabled", output_env_get_program_display_name(oenv
));
754 "but the number of MPI-threads (option -ntmpi) is not set or is 1");
756 "but %s was not started through mpirun/mpiexec or only one rank was requested through mpirun/mpiexec", output_env_get_program_display_name(oenv
));
762 (EI_ENERGY_MINIMIZATION(inputrec
->eI
) || eiNM
== inputrec
->eI
))
764 gmx_fatal(FARGS
, "The .mdp file specified an energy mininization or normal mode algorithm, and these are not compatible with mdrun -rerun");
767 if (can_use_allvsall(inputrec
, TRUE
, cr
, fplog
) && DOMAINDECOMP(cr
))
769 gmx_fatal(FARGS
, "All-vs-all loops do not work with domain decomposition, use a single MPI rank");
772 if (!(EEL_PME(inputrec
->coulombtype
) || EVDW_PME(inputrec
->vdwtype
)))
774 if (domdecOptions
.numPmeRanks
> 0)
776 gmx_fatal_collective(FARGS
, cr
->mpi_comm_mysim
, MASTER(cr
),
777 "PME-only ranks are requested, but the system does not use PME for electrostatics or LJ");
780 domdecOptions
.numPmeRanks
= 0;
783 if (useGpuForNonbonded
&& domdecOptions
.numPmeRanks
< 0)
785 /* With NB GPUs we don't automatically use PME-only CPU ranks. PME ranks can
786 * improve performance with many threads per GPU, since our OpenMP
787 * scaling is bad, but it's difficult to automate the setup.
789 domdecOptions
.numPmeRanks
= 0;
793 if (domdecOptions
.numPmeRanks
< 0)
795 domdecOptions
.numPmeRanks
= 0;
796 // TODO possibly print a note that one can opt-in for a separate PME GPU rank?
800 GMX_RELEASE_ASSERT(domdecOptions
.numPmeRanks
<= 1, "PME GPU decomposition is not supported");
807 fcRegisterSteps(inputrec
->nsteps
, inputrec
->init_step
);
811 /* NMR restraints must be initialized before load_checkpoint,
812 * since with time averaging the history is added to t_state.
813 * For proper consistency check we therefore need to extend
815 * So the PME-only nodes (if present) will also initialize
816 * the distance restraints.
820 /* This needs to be called before read_checkpoint to extend the state */
821 init_disres(fplog
, &mtop
, inputrec
, cr
, ms
, fcd
, globalState
.get(), replExParams
.exchangeInterval
> 0);
823 init_orires(fplog
, &mtop
, inputrec
, cr
, ms
, globalState
.get(), &(fcd
->orires
));
825 auto deform
= prepareBoxDeformation(globalState
->box
, cr
, *inputrec
);
827 ObservablesHistory observablesHistory
= {};
829 ContinuationOptions
&continuationOptions
= mdrunOptions
.continuationOptions
;
831 if (continuationOptions
.startedFromCheckpoint
)
833 /* Check if checkpoint file exists before doing continuation.
834 * This way we can use identical input options for the first and subsequent runs...
838 load_checkpoint(opt2fn_master("-cpi", filenames
.size(), filenames
.data(), cr
),
840 cr
, domdecOptions
.numCells
,
841 inputrec
, globalState
.get(),
842 &bReadEkin
, &observablesHistory
,
843 continuationOptions
.appendFiles
,
844 continuationOptions
.appendFilesOptionSet
,
845 mdrunOptions
.reproducible
);
849 continuationOptions
.haveReadEkin
= true;
852 if (continuationOptions
.appendFiles
&& logFileHandle
)
854 // Now we can start normal logging to the truncated log file.
855 fplog
= gmx_fio_getfp(logFileHandle
);
856 prepareLogAppending(cr
->nodeid
, cr
->nnodes
, fplog
);
857 logOwner
= buildLogger(fplog
, cr
);
858 mdlog
= logOwner
.logger();
862 if (mdrunOptions
.numStepsCommandline
> -2)
864 GMX_LOG(mdlog
.info
).asParagraph().
865 appendText("The -nsteps functionality is deprecated, and may be removed in a future version. "
866 "Consider using gmx convert-tpr -nsteps or changing the appropriate .mdp file field.");
868 /* override nsteps with value set on the commamdline */
869 override_nsteps_cmdline(mdlog
, mdrunOptions
.numStepsCommandline
, inputrec
);
873 copy_mat(globalState
->box
, box
);
878 gmx_bcast(sizeof(box
), box
, cr
);
881 /* Update rlist and nstlist. */
882 if (inputrec
->cutoff_scheme
== ecutsVERLET
)
884 prepare_verlet_scheme(fplog
, cr
, inputrec
, nstlist_cmdline
, &mtop
, box
,
885 useGpuForNonbonded
|| (emulateGpuNonbonded
== EmulateGpuNonbonded::Yes
), *hwinfo
->cpuInfo
);
888 LocalAtomSetManager atomSets
;
890 if (PAR(cr
) && !(EI_TPI(inputrec
->eI
) ||
891 inputrec
->eI
== eiNM
))
893 cr
->dd
= init_domain_decomposition(mdlog
, cr
, domdecOptions
, mdrunOptions
,
895 box
, positionsFromStatePointer(globalState
.get()),
897 // Note that local state still does not exist yet.
901 /* PME, if used, is done on all nodes with 1D decomposition */
903 cr
->duty
= (DUTY_PP
| DUTY_PME
);
905 if (inputrec
->ePBC
== epbcSCREW
)
908 "pbc=screw is only implemented with domain decomposition");
914 /* After possible communicator splitting in make_dd_communicators.
915 * we can set up the intra/inter node communication.
917 gmx_setup_nodecomm(fplog
, cr
);
923 GMX_LOG(mdlog
.warning
).asParagraph().appendTextFormatted(
924 "This is simulation %d out of %d running as a composite GROMACS\n"
925 "multi-simulation job. Setup for this simulation:\n",
928 GMX_LOG(mdlog
.warning
).appendTextFormatted(
932 cr
->nnodes
== 1 ? "thread" : "threads"
934 cr
->nnodes
== 1 ? "process" : "processes"
940 /* Check and update hw_opt for the cut-off scheme */
941 check_and_update_hw_opt_2(&hw_opt
, inputrec
->cutoff_scheme
);
943 /* Check and update the number of OpenMP threads requested */
944 checkAndUpdateRequestedNumOpenmpThreads(&hw_opt
, *hwinfo
, cr
, ms
, physicalNodeComm
.size_
,
947 gmx_omp_nthreads_init(mdlog
, cr
,
948 hwinfo
->nthreads_hw_avail
,
949 physicalNodeComm
.size_
,
951 hw_opt
.nthreads_omp_pme
,
952 !thisRankHasDuty(cr
, DUTY_PP
),
953 inputrec
->cutoff_scheme
== ecutsVERLET
);
955 // Enable FP exception detection for the Verlet scheme, but not in
956 // Release mode and not for compilers with known buggy FP
957 // exception support (clang with any optimization) or suspected
958 // buggy FP exception support (gcc 7.* with optimization).
959 #if !defined NDEBUG && \
960 !((defined __clang__ || (defined(__GNUC__) && !defined(__ICC) && __GNUC__ == 7)) \
961 && defined __OPTIMIZE__)
962 const bool bEnableFPE
= inputrec
->cutoff_scheme
== ecutsVERLET
;
964 const bool bEnableFPE
= false;
966 //FIXME - reconcile with gmx_feenableexcept() call from CommandLineModuleManager::run()
969 gmx_feenableexcept();
972 // Build a data structure that expresses which kinds of non-bonded
973 // task are handled by this rank.
975 // TODO Later, this might become a loop over all registered modules
976 // relevant to the mdp inputs, to find those that have such tasks.
978 // TODO This could move before init_domain_decomposition() as part
979 // of refactoring that separates the responsibility for duty
980 // assignment from setup for communication between tasks, and
981 // setup for tasks handled with a domain (ie including short-ranged
982 // tasks, bonded tasks, etc.).
984 // Note that in general useGpuForNonbonded, etc. can have a value
985 // that is inconsistent with the presence of actual GPUs on any
986 // rank, and that is not known to be a problem until the
987 // duty of the ranks on a node become node.
989 // TODO Later we might need the concept of computeTasksOnThisRank,
990 // from which we construct gpuTasksOnThisRank.
992 // Currently the DD code assigns duty to ranks that can
993 // include PP work that currently can be executed on a single
994 // GPU, if present and compatible. This has to be coordinated
995 // across PP ranks on a node, with possible multiple devices
996 // or sharing devices on a node, either from the user
997 // selection, or automatically.
998 auto haveGpus
= !gpuIdsToUse
.empty();
999 std::vector
<GpuTask
> gpuTasksOnThisRank
;
1000 if (thisRankHasDuty(cr
, DUTY_PP
))
1002 if (useGpuForNonbonded
)
1006 gpuTasksOnThisRank
.push_back(GpuTask::Nonbonded
);
1008 else if (nonbondedTarget
== TaskTarget::Gpu
)
1010 gmx_fatal(FARGS
, "Cannot run short-ranged nonbonded interactions on a GPU because there is none detected.");
1014 // TODO cr->duty & DUTY_PME should imply that a PME algorithm is active, but currently does not.
1015 if (EEL_PME(inputrec
->coulombtype
) && (thisRankHasDuty(cr
, DUTY_PME
)))
1021 gpuTasksOnThisRank
.push_back(GpuTask::Pme
);
1023 else if (pmeTarget
== TaskTarget::Gpu
)
1025 gmx_fatal(FARGS
, "Cannot run PME on a GPU because there is none detected.");
1030 GpuTaskAssignment gpuTaskAssignment
;
1033 // Produce the task assignment for this rank.
1034 gpuTaskAssignment
= runTaskAssignment(gpuIdsToUse
, userGpuTaskAssignment
, *hwinfo
,
1035 mdlog
, cr
, ms
, physicalNodeComm
, gpuTasksOnThisRank
);
1037 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
1039 /* Prevent other ranks from continuing after an issue was found
1040 * and reported as a fatal error.
1042 * TODO This function implements a barrier so that MPI runtimes
1043 * can organize an orderly shutdown if one of the ranks has had to
1044 * issue a fatal error in various code already run. When we have
1045 * MPI-aware error handling and reporting, this should be
1050 MPI_Barrier(cr
->mpi_comm_mysim
);
1056 MPI_Barrier(ms
->mpi_comm_masters
);
1058 /* We need another barrier to prevent non-master ranks from contiuing
1059 * when an error occured in a different simulation.
1061 MPI_Barrier(cr
->mpi_comm_mysim
);
1065 /* Now that we know the setup is consistent, check for efficiency */
1066 check_resource_division_efficiency(hwinfo
, !gpuTaskAssignment
.empty(), mdrunOptions
.ntompOptionIsSet
,
1069 gmx_device_info_t
*nonbondedDeviceInfo
= nullptr;
1071 if (thisRankHasDuty(cr
, DUTY_PP
))
1073 // This works because only one task of each type is currently permitted.
1074 auto nbGpuTaskMapping
= std::find_if(gpuTaskAssignment
.begin(), gpuTaskAssignment
.end(),
1075 hasTaskType
<GpuTask::Nonbonded
>);
1076 if (nbGpuTaskMapping
!= gpuTaskAssignment
.end())
1078 int nonbondedDeviceId
= nbGpuTaskMapping
->deviceId_
;
1079 nonbondedDeviceInfo
= getDeviceInfo(hwinfo
->gpu_info
, nonbondedDeviceId
);
1080 init_gpu(nonbondedDeviceInfo
);
1082 if (DOMAINDECOMP(cr
))
1084 /* When we share GPUs over ranks, we need to know this for the DLB */
1085 dd_setup_dlb_resource_sharing(cr
, nonbondedDeviceId
);
1091 std::unique_ptr
<ClfftInitializer
> initializedClfftLibrary
;
1093 gmx_device_info_t
*pmeDeviceInfo
= nullptr;
1094 // Later, this program could contain kernels that might be later
1095 // re-used as auto-tuning progresses, or subsequent simulations
1097 PmeGpuProgramStorage pmeGpuProgram
;
1098 // This works because only one task of each type is currently permitted.
1099 auto pmeGpuTaskMapping
= std::find_if(gpuTaskAssignment
.begin(), gpuTaskAssignment
.end(), hasTaskType
<GpuTask::Pme
>);
1100 const bool thisRankHasPmeGpuTask
= (pmeGpuTaskMapping
!= gpuTaskAssignment
.end());
1101 if (thisRankHasPmeGpuTask
)
1103 pmeDeviceInfo
= getDeviceInfo(hwinfo
->gpu_info
, pmeGpuTaskMapping
->deviceId_
);
1104 init_gpu(pmeDeviceInfo
);
1105 pmeGpuProgram
= buildPmeGpuProgram(pmeDeviceInfo
);
1106 // TODO It would be nice to move this logic into the factory
1107 // function. See Redmine #2535.
1108 bool isMasterThread
= !GMX_THREAD_MPI
|| MASTER(cr
);
1109 if (pmeRunMode
== PmeRunMode::GPU
&& !initializedClfftLibrary
&& isMasterThread
)
1111 initializedClfftLibrary
= initializeClfftLibrary();
1115 /* getting number of PP/PME threads
1116 PME: env variable should be read only on one node to make sure it is
1117 identical everywhere;
1119 nthreads_pme
= gmx_omp_nthreads_get(emntPME
);
1121 int numThreadsOnThisRank
;
1122 /* threads on this MPI process or TMPI thread */
1123 if (thisRankHasDuty(cr
, DUTY_PP
))
1125 numThreadsOnThisRank
= gmx_omp_nthreads_get(emntNonbonded
);
1129 numThreadsOnThisRank
= nthreads_pme
;
1132 checkHardwareOversubscription(numThreadsOnThisRank
, cr
->nodeid
,
1133 *hwinfo
->hardwareTopology
,
1134 physicalNodeComm
, mdlog
);
1136 if (hw_opt
.thread_affinity
!= threadaffOFF
)
1138 /* Before setting affinity, check whether the affinity has changed
1139 * - which indicates that probably the OpenMP library has changed it
1140 * since we first checked).
1142 gmx_check_thread_affinity_set(mdlog
, cr
,
1143 &hw_opt
, hwinfo
->nthreads_hw_avail
, TRUE
);
1145 int numThreadsOnThisNode
, intraNodeThreadOffset
;
1146 analyzeThreadsOnThisNode(physicalNodeComm
, numThreadsOnThisRank
, &numThreadsOnThisNode
,
1147 &intraNodeThreadOffset
);
1149 /* Set the CPU affinity */
1150 gmx_set_thread_affinity(mdlog
, cr
, &hw_opt
, *hwinfo
->hardwareTopology
,
1151 numThreadsOnThisRank
, numThreadsOnThisNode
,
1152 intraNodeThreadOffset
, nullptr);
1155 if (mdrunOptions
.timingOptions
.resetStep
> -1)
1157 GMX_LOG(mdlog
.info
).asParagraph().
1158 appendText("The -resetstep functionality is deprecated, and may be removed in a future version.");
1160 wcycle
= wallcycle_init(fplog
, mdrunOptions
.timingOptions
.resetStep
, cr
);
1164 /* Master synchronizes its value of reset_counters with all nodes
1165 * including PME only nodes */
1166 reset_counters
= wcycle_get_reset_counters(wcycle
);
1167 gmx_bcast_sim(sizeof(reset_counters
), &reset_counters
, cr
);
1168 wcycle_set_reset_counters(wcycle
, reset_counters
);
1171 // Membrane embedding must be initialized before we call init_forcerec()
1176 fprintf(stderr
, "Initializing membed");
1178 /* Note that membed cannot work in parallel because mtop is
1179 * changed here. Fix this if we ever want to make it run with
1180 * multiple ranks. */
1181 membed
= init_membed(fplog
, filenames
.size(), filenames
.data(), &mtop
, inputrec
, globalState
.get(), cr
,
1183 .checkpointOptions
.period
);
1186 std::unique_ptr
<MDAtoms
> mdAtoms
;
1187 std::unique_ptr
<gmx_vsite_t
> vsite
;
1190 if (thisRankHasDuty(cr
, DUTY_PP
))
1192 /* Initiate forcerecord */
1194 fr
->forceProviders
= mdModules
->initForceProviders();
1195 init_forcerec(fplog
, mdlog
, fr
, fcd
,
1196 inputrec
, &mtop
, cr
, box
,
1197 opt2fn("-table", filenames
.size(), filenames
.data()),
1198 opt2fn("-tablep", filenames
.size(), filenames
.data()),
1199 opt2fns("-tableb", filenames
.size(), filenames
.data()),
1200 *hwinfo
, nonbondedDeviceInfo
,
1204 /* Initialize QM-MM */
1207 GMX_LOG(mdlog
.info
).asParagraph().
1208 appendText("Large parts of the QM/MM support is deprecated, and may be removed in a future "
1209 "version. Please get in touch with the developers if you find the support useful, "
1210 "as help is needed if the functionality is to continue to be available.");
1211 init_QMMMrec(cr
, &mtop
, inputrec
, fr
);
1214 /* Initialize the mdAtoms structure.
1215 * mdAtoms is not filled with atom data,
1216 * as this can not be done now with domain decomposition.
1218 mdAtoms
= makeMDAtoms(fplog
, mtop
, *inputrec
, thisRankHasPmeGpuTask
);
1219 if (globalState
&& thisRankHasPmeGpuTask
)
1221 // The pinning of coordinates in the global state object works, because we only use
1222 // PME on GPU without DD or on a separate PME rank, and because the local state pointer
1223 // points to the global state object without DD.
1224 // FIXME: MD and EM separately set up the local state - this should happen in the same function,
1225 // which should also perform the pinning.
1226 changePinningPolicy(&globalState
->x
, pme_get_pinning_policy());
1229 /* Initialize the virtual site communication */
1230 vsite
= initVsite(mtop
, cr
);
1232 calc_shifts(box
, fr
->shift_vec
);
1234 /* With periodic molecules the charge groups should be whole at start up
1235 * and the virtual sites should not be far from their proper positions.
1237 if (!inputrec
->bContinuation
&& MASTER(cr
) &&
1238 !(inputrec
->ePBC
!= epbcNONE
&& inputrec
->bPeriodicMols
))
1240 /* Make molecules whole at start of run */
1241 if (fr
->ePBC
!= epbcNONE
)
1243 do_pbc_first_mtop(fplog
, inputrec
->ePBC
, box
, &mtop
, globalState
->x
.rvec_array());
1247 /* Correct initial vsite positions are required
1248 * for the initial distribution in the domain decomposition
1249 * and for the initial shell prediction.
1251 constructVsitesGlobal(mtop
, globalState
->x
);
1255 if (EEL_PME(fr
->ic
->eeltype
) || EVDW_PME(fr
->ic
->vdwtype
))
1257 ewaldcoeff_q
= fr
->ic
->ewaldcoeff_q
;
1258 ewaldcoeff_lj
= fr
->ic
->ewaldcoeff_lj
;
1263 /* This is a PME only node */
1265 GMX_ASSERT(globalState
== nullptr, "We don't need the state on a PME only rank and expect it to be unitialized");
1267 ewaldcoeff_q
= calc_ewaldcoeff_q(inputrec
->rcoulomb
, inputrec
->ewald_rtol
);
1268 ewaldcoeff_lj
= calc_ewaldcoeff_lj(inputrec
->rvdw
, inputrec
->ewald_rtol_lj
);
1271 gmx_pme_t
*sepPmeData
= nullptr;
1272 // This reference hides the fact that PME data is owned by runner on PME-only ranks and by forcerec on other ranks
1273 GMX_ASSERT(thisRankHasDuty(cr
, DUTY_PP
) == (fr
!= nullptr), "Double-checking that only PME-only ranks have no forcerec");
1274 gmx_pme_t
* &pmedata
= fr
? fr
->pmedata
: sepPmeData
;
1276 /* Initiate PME if necessary,
1277 * either on all nodes or on dedicated PME nodes only. */
1278 if (EEL_PME(inputrec
->coulombtype
) || EVDW_PME(inputrec
->vdwtype
))
1280 if (mdAtoms
&& mdAtoms
->mdatoms())
1282 nChargePerturbed
= mdAtoms
->mdatoms()->nChargePerturbed
;
1283 if (EVDW_PME(inputrec
->vdwtype
))
1285 nTypePerturbed
= mdAtoms
->mdatoms()->nTypePerturbed
;
1288 if (cr
->npmenodes
> 0)
1290 /* The PME only nodes need to know nChargePerturbed(FEP on Q) and nTypePerturbed(FEP on LJ)*/
1291 gmx_bcast_sim(sizeof(nChargePerturbed
), &nChargePerturbed
, cr
);
1292 gmx_bcast_sim(sizeof(nTypePerturbed
), &nTypePerturbed
, cr
);
1295 if (thisRankHasDuty(cr
, DUTY_PME
))
1299 pmedata
= gmx_pme_init(cr
,
1300 getNumPmeDomains(cr
->dd
),
1302 mtop
.natoms
, nChargePerturbed
!= 0, nTypePerturbed
!= 0,
1303 mdrunOptions
.reproducible
,
1304 ewaldcoeff_q
, ewaldcoeff_lj
,
1306 pmeRunMode
, nullptr,
1307 pmeDeviceInfo
, pmeGpuProgram
.get(), mdlog
);
1309 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
1314 if (EI_DYNAMICS(inputrec
->eI
))
1316 /* Turn on signal handling on all nodes */
1318 * (A user signal from the PME nodes (if any)
1319 * is communicated to the PP nodes.
1321 signal_handler_install();
1324 if (thisRankHasDuty(cr
, DUTY_PP
))
1326 /* Assumes uniform use of the number of OpenMP threads */
1327 walltime_accounting
= walltime_accounting_init(gmx_omp_nthreads_get(emntDefault
));
1329 if (inputrec
->bPull
)
1331 /* Initialize pull code */
1332 inputrec
->pull_work
=
1333 init_pull(fplog
, inputrec
->pull
, inputrec
,
1334 &mtop
, cr
, &atomSets
, inputrec
->fepvals
->init_lambda
);
1335 if (EI_DYNAMICS(inputrec
->eI
) && MASTER(cr
))
1337 init_pull_output_files(inputrec
->pull_work
,
1338 filenames
.size(), filenames
.data(), oenv
,
1339 continuationOptions
);
1343 std::unique_ptr
<EnforcedRotation
> enforcedRotation
;
1346 /* Initialize enforced rotation code */
1347 enforcedRotation
= init_rot(fplog
,
1359 if (inputrec
->eSwapCoords
!= eswapNO
)
1361 /* Initialize ion swapping code */
1362 init_swapcoords(fplog
, inputrec
, opt2fn_master("-swap", filenames
.size(), filenames
.data(), cr
),
1363 &mtop
, globalState
.get(), &observablesHistory
,
1364 cr
, &atomSets
, oenv
, mdrunOptions
);
1367 /* Let makeConstraints know whether we have essential dynamics constraints.
1368 * TODO: inputrec should tell us whether we use an algorithm, not a file option or the checkpoint
1370 bool doEssentialDynamics
= (opt2fn_null("-ei", filenames
.size(), filenames
.data()) != nullptr
1371 || observablesHistory
.edsamHistory
);
1372 auto constr
= makeConstraints(mtop
, *inputrec
, doEssentialDynamics
,
1373 fplog
, *mdAtoms
->mdatoms(),
1374 cr
, *ms
, nrnb
, wcycle
, fr
->bMolPBC
);
1376 if (DOMAINDECOMP(cr
))
1378 GMX_RELEASE_ASSERT(fr
, "fr was NULL while cr->duty was DUTY_PP");
1379 /* This call is not included in init_domain_decomposition mainly
1380 * because fr->cginfo_mb is set later.
1382 dd_init_bondeds(fplog
, cr
->dd
, &mtop
, vsite
.get(), inputrec
,
1383 domdecOptions
.checkBondedInteractions
,
1387 GMX_ASSERT(stopHandlerBuilder_
, "Runner must provide StopHandlerBuilder to integrator.");
1388 /* Now do whatever the user wants us to do (how flexible...) */
1389 Integrator integrator
{
1390 fplog
, cr
, ms
, mdlog
, static_cast<int>(filenames
.size()), filenames
.data(),
1393 vsite
.get(), constr
.get(),
1394 enforcedRotation
? enforcedRotation
->getLegacyEnfrot() : nullptr,
1396 mdModules
->outputProvider(),
1400 &observablesHistory
,
1401 mdAtoms
.get(), nrnb
, wcycle
, fr
,
1404 walltime_accounting
,
1405 std::move(stopHandlerBuilder_
)
1407 integrator
.run(inputrec
->eI
, doRerun
);
1409 if (inputrec
->bPull
)
1411 finish_pull(inputrec
->pull_work
);
1417 GMX_RELEASE_ASSERT(pmedata
, "pmedata was NULL while cr->duty was not DUTY_PP");
1419 walltime_accounting
= walltime_accounting_init(gmx_omp_nthreads_get(emntPME
));
1420 gmx_pmeonly(pmedata
, cr
, nrnb
, wcycle
, walltime_accounting
, inputrec
, pmeRunMode
);
1423 wallcycle_stop(wcycle
, ewcRUN
);
1425 /* Finish up, write some stuff
1426 * if rerunMD, don't write last frame again
1428 finish_run(fplog
, mdlog
, cr
,
1429 inputrec
, nrnb
, wcycle
, walltime_accounting
,
1430 fr
? fr
->nbv
: nullptr,
1432 EI_DYNAMICS(inputrec
->eI
) && !isMultiSim(ms
));
1437 gmx_pme_destroy(pmedata
);
1441 // FIXME: this is only here to manually unpin mdAtoms->chargeA_ and state->x,
1442 // before we destroy the GPU context(s) in free_gpu_resources().
1443 // Pinned buffers are associated with contexts in CUDA.
1444 // As soon as we destroy GPU contexts after mdrunner() exits, these lines should go.
1445 mdAtoms
.reset(nullptr);
1446 globalState
.reset(nullptr);
1447 mdModules
.reset(nullptr); // destruct force providers here as they might also use the GPU
1449 /* Free GPU memory and set a physical node tMPI barrier (which should eventually go away) */
1450 free_gpu_resources(fr
, physicalNodeComm
);
1451 free_gpu(nonbondedDeviceInfo
);
1452 free_gpu(pmeDeviceInfo
);
1453 done_forcerec(fr
, mtop
.molblock
.size(), mtop
.groups
.grps
[egcENER
].nr
);
1458 free_membed(membed
);
1461 gmx_hardware_info_free();
1463 /* Does what it says */
1464 print_date_and_time(fplog
, cr
->nodeid
, "Finished mdrun", gmx_gettime());
1465 walltime_accounting_destroy(walltime_accounting
);
1468 // Ensure log file content is written
1471 gmx_fio_flush(logFileHandle
);
1474 /* Reset FPEs (important for unit tests) by disabling them. Assumes no
1475 * exceptions were enabled before function was called. */
1478 gmx_fedisableexcept();
1481 rc
= static_cast<int>(gmx_get_stop_condition());
1484 /* we need to join all threads. The sub-threads join when they
1485 exit this function, but the master thread needs to be told to
1487 if (PAR(cr
) && MASTER(cr
))
1497 Mdrunner::~Mdrunner()
1499 // Clean up of the Manager.
1500 // This will end up getting called on every thread-MPI rank, which is unnecessary,
1501 // but okay as long as threads synchronize some time before adding or accessing
1502 // a new set of restraints.
1503 if (restraintManager_
)
1505 restraintManager_
->clear();
1506 GMX_ASSERT(restraintManager_
->countRestraints() == 0,
1507 "restraints added during runner life time should be cleared at runner destruction.");
1511 void Mdrunner::addPotential(std::shared_ptr
<gmx::IRestraintPotential
> puller
,
1514 GMX_ASSERT(restraintManager_
, "Mdrunner must have a restraint manager.");
1515 // Not sure if this should be logged through the md logger or something else,
1516 // but it is helpful to have some sort of INFO level message sent somewhere.
1517 // std::cout << "Registering restraint named " << name << std::endl;
1519 // When multiple restraints are used, it may be wasteful to register them separately.
1520 // Maybe instead register an entire Restraint Manager as a force provider.
1521 restraintManager_
->addToSpec(std::move(puller
),
1525 Mdrunner::Mdrunner(Mdrunner
&&) noexcept
= default;
1527 //NOLINTNEXTLINE(performance-noexcept-move-constructor) working around GCC bug 58265
1528 Mdrunner
&Mdrunner::operator=(Mdrunner
&& /*handle*/) noexcept(BUGFREE_NOEXCEPT_STRING
) = default;
1530 class Mdrunner::BuilderImplementation
1533 BuilderImplementation() = delete;
1534 explicit BuilderImplementation(SimulationContext
* context
);
1535 ~BuilderImplementation();
1537 BuilderImplementation
&setExtraMdrunOptions(const MdrunOptions
&options
,
1538 real forceWarningThreshold
);
1540 void addDomdec(const DomdecOptions
&options
);
1542 void addVerletList(int nstlist
);
1544 void addReplicaExchange(const ReplicaExchangeParameters
¶ms
);
1546 void addMultiSim(gmx_multisim_t
* multisim
);
1548 void addNonBonded(const char* nbpu_opt
);
1550 void addPME(const char* pme_opt_
, const char* pme_fft_opt_
);
1552 void addHardwareOptions(const gmx_hw_opt_t
&hardwareOptions
);
1554 void addFilenames(ArrayRef
<const t_filenm
> filenames
);
1556 void addOutputEnvironment(gmx_output_env_t
* outputEnvironment
);
1558 void addLogFile(t_fileio
*logFileHandle
);
1560 void addStopHandlerBuilder(std::unique_ptr
<StopHandlerBuilder
> builder
);
1565 // Default parameters copied from runner.h
1566 // \todo Clarify source(s) of default parameters.
1568 const char* nbpu_opt_
= nullptr;
1569 const char* pme_opt_
= nullptr;
1570 const char* pme_fft_opt_
= nullptr;
1572 MdrunOptions mdrunOptions_
;
1574 DomdecOptions domdecOptions_
;
1576 ReplicaExchangeParameters replicaExchangeParameters_
;
1578 //! Command-line override for the duration of a neighbor list with the Verlet scheme.
1581 //! Non-owning multisim communicator handle.
1582 std::unique_ptr
<gmx_multisim_t
*> multisim_
= nullptr;
1584 //! Print a warning if any force is larger than this (in kJ/mol nm).
1585 real forceWarningThreshold_
= -1;
1587 /*! \brief Non-owning pointer to SimulationContext (owned and managed by client)
1590 * \todo Establish robust protocol to make sure resources remain valid.
1591 * SimulationContext will likely be separated into multiple layers for
1592 * different levels of access and different phases of execution. Ref
1593 * https://redmine.gromacs.org/issues/2375
1594 * https://redmine.gromacs.org/issues/2587
1596 SimulationContext
* context_
= nullptr;
1598 //! \brief Parallelism information.
1599 gmx_hw_opt_t hardwareOptions_
;
1601 //! filename options for simulation.
1602 ArrayRef
<const t_filenm
> filenames_
;
1604 /*! \brief Handle to output environment.
1606 * \todo gmx_output_env_t needs lifetime management.
1608 gmx_output_env_t
* outputEnvironment_
= nullptr;
1610 /*! \brief Non-owning handle to MD log file.
1612 * \todo Context should own output facilities for client.
1613 * \todo Improve log file handle management.
1615 * Code managing the FILE* relies on the ability to set it to
1616 * nullptr to check whether the filehandle is valid.
1618 t_fileio
* logFileHandle_
= nullptr;
1621 * \brief Builder for simulation stop signal handler.
1623 std::unique_ptr
<StopHandlerBuilder
> stopHandlerBuilder_
= nullptr;
1626 Mdrunner::BuilderImplementation::BuilderImplementation(SimulationContext
* context
) :
1629 GMX_ASSERT(context_
, "Bug found. It should not be possible to construct builder without a valid context.");
1632 Mdrunner::BuilderImplementation::~BuilderImplementation() = default;
1634 Mdrunner::BuilderImplementation
&
1635 Mdrunner::BuilderImplementation::setExtraMdrunOptions(const MdrunOptions
&options
,
1636 real forceWarningThreshold
)
1638 mdrunOptions_
= options
;
1639 forceWarningThreshold_
= forceWarningThreshold
;
1643 void Mdrunner::BuilderImplementation::addDomdec(const DomdecOptions
&options
)
1645 domdecOptions_
= options
;
1648 void Mdrunner::BuilderImplementation::addVerletList(int nstlist
)
1653 void Mdrunner::BuilderImplementation::addReplicaExchange(const ReplicaExchangeParameters
¶ms
)
1655 replicaExchangeParameters_
= params
;
1658 void Mdrunner::BuilderImplementation::addMultiSim(gmx_multisim_t
* multisim
)
1660 multisim_
= compat::make_unique
<gmx_multisim_t
*>(multisim
);
1663 Mdrunner
Mdrunner::BuilderImplementation::build()
1665 auto newRunner
= Mdrunner();
1667 GMX_ASSERT(context_
, "Bug found. It should not be possible to call build() without a valid context.");
1669 newRunner
.mdrunOptions
= mdrunOptions_
;
1670 newRunner
.domdecOptions
= domdecOptions_
;
1672 // \todo determine an invariant to check or confirm that all gmx_hw_opt_t objects are valid
1673 newRunner
.hw_opt
= hardwareOptions_
;
1675 // No invariant to check. This parameter exists to optionally override other behavior.
1676 newRunner
.nstlist_cmdline
= nstlist_
;
1678 newRunner
.replExParams
= replicaExchangeParameters_
;
1680 newRunner
.filenames
= filenames_
;
1682 GMX_ASSERT(context_
->communicationRecord_
, "SimulationContext communications not initialized.");
1683 newRunner
.cr
= context_
->communicationRecord_
;
1687 // nullptr is a valid value for the multisim handle, so we don't check the pointed-to pointer.
1688 newRunner
.ms
= *multisim_
;
1692 GMX_THROW(gmx::APIError("MdrunnerBuilder::addMultiSim() is required before build()"));
1695 // \todo Clarify ownership and lifetime management for gmx_output_env_t
1696 // \todo Update sanity checking when output environment has clearly specified invariants.
1697 // Initialization and default values for oenv are not well specified in the current version.
1698 if (outputEnvironment_
)
1700 newRunner
.oenv
= outputEnvironment_
;
1704 GMX_THROW(gmx::APIError("MdrunnerBuilder::addOutputEnvironment() is required before build()"));
1707 newRunner
.logFileHandle
= logFileHandle_
;
1711 newRunner
.nbpu_opt
= nbpu_opt_
;
1715 GMX_THROW(gmx::APIError("MdrunnerBuilder::addNonBonded() is required before build()"));
1718 if (pme_opt_
&& pme_fft_opt_
)
1720 newRunner
.pme_opt
= pme_opt_
;
1721 newRunner
.pme_fft_opt
= pme_fft_opt_
;
1725 GMX_THROW(gmx::APIError("MdrunnerBuilder::addElectrostatics() is required before build()"));
1728 newRunner
.restraintManager_
= compat::make_unique
<gmx::RestraintManager
>();
1730 if (stopHandlerBuilder_
)
1732 newRunner
.stopHandlerBuilder_
= std::move(stopHandlerBuilder_
);
1736 newRunner
.stopHandlerBuilder_
= compat::make_unique
<StopHandlerBuilder
>();
1742 void Mdrunner::BuilderImplementation::addNonBonded(const char* nbpu_opt
)
1744 nbpu_opt_
= nbpu_opt
;
1747 void Mdrunner::BuilderImplementation::addPME(const char* pme_opt
,
1748 const char* pme_fft_opt
)
1751 pme_fft_opt_
= pme_fft_opt
;
1754 void Mdrunner::BuilderImplementation::addHardwareOptions(const gmx_hw_opt_t
&hardwareOptions
)
1756 hardwareOptions_
= hardwareOptions
;
1759 void Mdrunner::BuilderImplementation::addFilenames(ArrayRef
<const t_filenm
> filenames
)
1761 filenames_
= filenames
;
1764 void Mdrunner::BuilderImplementation::addOutputEnvironment(gmx_output_env_t
* outputEnvironment
)
1766 outputEnvironment_
= outputEnvironment
;
1769 void Mdrunner::BuilderImplementation::addLogFile(t_fileio
*logFileHandle
)
1771 logFileHandle_
= logFileHandle
;
1774 void Mdrunner::BuilderImplementation::addStopHandlerBuilder(std::unique_ptr
<StopHandlerBuilder
> builder
)
1776 stopHandlerBuilder_
= std::move(builder
);
1779 MdrunnerBuilder::MdrunnerBuilder(compat::not_null
<SimulationContext
*> context
) :
1780 impl_
{gmx::compat::make_unique
<Mdrunner::BuilderImplementation
>(context
)}
1784 MdrunnerBuilder::~MdrunnerBuilder() = default;
1786 MdrunnerBuilder
&MdrunnerBuilder::addSimulationMethod(const MdrunOptions
&options
,
1787 real forceWarningThreshold
)
1789 impl_
->setExtraMdrunOptions(options
, forceWarningThreshold
);
1793 MdrunnerBuilder
&MdrunnerBuilder::addDomainDecomposition(const DomdecOptions
&options
)
1795 impl_
->addDomdec(options
);
1799 MdrunnerBuilder
&MdrunnerBuilder::addNeighborList(int nstlist
)
1801 impl_
->addVerletList(nstlist
);
1805 MdrunnerBuilder
&MdrunnerBuilder::addReplicaExchange(const ReplicaExchangeParameters
¶ms
)
1807 impl_
->addReplicaExchange(params
);
1811 MdrunnerBuilder
&MdrunnerBuilder::addMultiSim(gmx_multisim_t
* multisim
)
1813 impl_
->addMultiSim(multisim
);
1817 MdrunnerBuilder
&MdrunnerBuilder::addNonBonded(const char* nbpu_opt
)
1819 impl_
->addNonBonded(nbpu_opt
);
1823 MdrunnerBuilder
&MdrunnerBuilder::addElectrostatics(const char* pme_opt
,
1824 const char* pme_fft_opt
)
1826 // The builder method may become more general in the future, but in this version,
1827 // parameters for PME electrostatics are both required and the only parameters
1829 if (pme_opt
&& pme_fft_opt
)
1831 impl_
->addPME(pme_opt
, pme_fft_opt
);
1835 GMX_THROW(gmx::InvalidInputError("addElectrostatics() arguments must be non-null pointers."));
1840 Mdrunner
MdrunnerBuilder::build()
1842 return impl_
->build();
1845 MdrunnerBuilder
&MdrunnerBuilder::addHardwareOptions(const gmx_hw_opt_t
&hardwareOptions
)
1847 impl_
->addHardwareOptions(hardwareOptions
);
1851 MdrunnerBuilder
&MdrunnerBuilder::addFilenames(ArrayRef
<const t_filenm
> filenames
)
1853 impl_
->addFilenames(filenames
);
1857 MdrunnerBuilder
&MdrunnerBuilder::addOutputEnvironment(gmx_output_env_t
* outputEnvironment
)
1859 impl_
->addOutputEnvironment(outputEnvironment
);
1863 MdrunnerBuilder
&MdrunnerBuilder::addLogFile(t_fileio
*logFileHandle
)
1865 impl_
->addLogFile(logFileHandle
);
1869 MdrunnerBuilder
&MdrunnerBuilder::addStopHandlerBuilder(std::unique_ptr
<StopHandlerBuilder
> builder
)
1871 impl_
->addStopHandlerBuilder(std::move(builder
));
1875 MdrunnerBuilder::MdrunnerBuilder(MdrunnerBuilder
&&) noexcept
= default;
1877 MdrunnerBuilder
&MdrunnerBuilder::operator=(MdrunnerBuilder
&&) noexcept
= default;