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39 #include "gmx_omp_nthreads.h"
47 #include "gromacs/gmxlib/network.h"
48 #include "gromacs/mdtypes/commrec.h"
49 #include "gromacs/utility/cstringutil.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/gmxassert.h"
52 #include "gromacs/utility/gmxomp.h"
53 #include "gromacs/utility/logger.h"
54 #include "gromacs/utility/programcontext.h"
56 /** Structure with the number of threads for each OpenMP multi-threaded
57 * algorithmic module in mdrun. */
60 int gnth
; /**< Global num. of threads per PP or PP+PME process/tMPI thread. */
61 int gnth_pme
; /**< Global num. of threads per PME only process/tMPI thread. */
63 int nth
[emntNR
]; /**< Number of threads for each module, indexed with module_nth_t */
64 gmx_bool initialized
; /**< TRUE if the module as been initialized. */
65 } omp_module_nthreads_t
;
67 /** Names of environment variables to set the per module number of threads.
69 * Indexed with the values of module_nth_t.
71 static const char* modth_env_var
[emntNR
] = { "GMX_DEFAULT_NUM_THREADS should never be set",
72 "GMX_DOMDEC_NUM_THREADS",
73 "GMX_PAIRSEARCH_NUM_THREADS",
74 "GMX_NONBONDED_NUM_THREADS",
75 "GMX_LISTED_FORCES_NUM_THREADS",
76 "GMX_PME_NUM_THREADS",
77 "GMX_UPDATE_NUM_THREADS",
78 "GMX_VSITE_NUM_THREADS",
79 "GMX_LINCS_NUM_THREADS",
80 "GMX_SETTLE_NUM_THREADS" };
82 /** Names of the modules. */
83 static const char* mod_name
[emntNR
] = { "default", "domain decomposition",
84 "pair search", "non-bonded",
89 /** Number of threads for each algorithmic module.
91 * File-scope global variable that gets set once in pick_module_nthreads()
92 * and queried via gmx_omp_nthreads_get().
94 * All fields are initialized to 0 which should result in errors if
95 * the init call is omitted.
97 static omp_module_nthreads_t modth
= { 0, 0, { 0, 0, 0, 0, 0, 0, 0, 0, 0 }, FALSE
};
100 /** Determine the number of threads for module \p mod.
102 * \p m takes values form the module_nth_t enum and maps these to the
103 * corresponding value in modth_env_var.
105 * Each number of threads per module takes the default value unless
106 * GMX_*_NUM_THERADS env var is set, case in which its value overrides
109 static void pick_module_nthreads(const gmx::MDLogger
& mdlog
, int m
, gmx_bool bSepPME
)
114 const bool bOMP
= GMX_OPENMP
;
116 /* The default should never be set through a GMX_*_NUM_THREADS env var
117 * as it's always equal with gnth. */
118 if (m
== emntDefault
)
123 /* check the environment variable */
124 if ((env
= getenv(modth_env_var
[m
])) != nullptr)
126 sscanf(env
, "%d", &nth
);
130 gmx_warning("%s=%d is set, but %s is compiled without OpenMP!", modth_env_var
[m
], nth
,
131 gmx::getProgramContext().displayName());
134 /* with the verlet codepath, when any GMX_*_NUM_THREADS env var is set,
135 * OMP_NUM_THREADS also has to be set */
136 if (getenv("OMP_NUM_THREADS") == nullptr)
139 "%s=%d is set, the default number of threads also "
140 "needs to be set with OMP_NUM_THREADS!",
141 modth_env_var
[m
], nth
);
144 /* only babble if we are really overriding with a different value */
145 if ((bSepPME
&& m
== emntPME
&& nth
!= modth
.gnth_pme
) || (nth
!= modth
.gnth
))
147 GMX_LOG(mdlog
.warning
)
149 .appendTextFormatted("%s=%d set, overriding the default number of %s threads",
150 modth_env_var
[m
], nth
, mod_name
[m
]);
155 /* pick the global PME node nthreads if we are setting the number
156 * of threads in separate PME nodes */
157 nth
= (bSepPME
&& m
== emntPME
) ? modth
.gnth_pme
: modth
.gnth
;
160 gmx_omp_nthreads_set(m
, nth
);
163 void gmx_omp_nthreads_read_env(const gmx::MDLogger
& mdlog
, int* nthreads_omp
)
166 gmx_bool bCommandLineSetNthreadsOMP
= *nthreads_omp
> 0;
169 GMX_RELEASE_ASSERT(nthreads_omp
, "nthreads_omp must be a non-NULL pointer");
171 if ((env
= getenv("OMP_NUM_THREADS")) != nullptr)
175 sscanf(env
, "%d", &nt_omp
);
178 gmx_fatal(FARGS
, "OMP_NUM_THREADS is invalid: '%s'", env
);
181 if (bCommandLineSetNthreadsOMP
&& nt_omp
!= *nthreads_omp
)
184 "Environment variable OMP_NUM_THREADS (%d) and the number of threads "
185 "requested on the command line (%d) have different values. Either omit one, "
186 "or set them both to the same value.",
187 nt_omp
, *nthreads_omp
);
190 /* Setting the number of OpenMP threads. */
191 *nthreads_omp
= nt_omp
;
193 /* Output the results */
195 "\nThe number of OpenMP threads was set by environment variable OMP_NUM_THREADS to "
198 bCommandLineSetNthreadsOMP
? " (and the command-line setting agreed with that)" : "");
200 /* This prints once per simulation for multi-simulations,
201 * which might help diagnose issues with inhomogenous
203 GMX_LOG(mdlog
.info
).appendTextFormatted("%s", buffer
);
206 /* This prints once per process for real MPI (i.e. once
207 * per debug file), and once per simulation for thread MPI
208 * (because of logic in the calling function). */
209 fputs(buffer
, debug
);
214 /*! \brief Helper function for parsing various input about the number
215 of OpenMP threads to use in various modules and deciding what to
217 static void manage_number_of_openmp_threads(const gmx::MDLogger
& mdlog
,
220 int nthreads_hw_avail
,
221 int omp_nthreads_req
,
222 int omp_nthreads_pme_req
,
223 gmx_bool gmx_unused bThisNodePMEOnly
,
224 int numRanksOnThisNode
,
231 /* modth is shared among tMPI threads, so for thread safety, the
232 * detection is done on the master only. It is not thread-safe
233 * with multiple simulations, but that's anyway not supported by
240 GMX_UNUSED_VALUE(cr
);
243 if (modth
.initialized
)
245 /* Just return if the initialization has already been
246 done. This could only happen if gmx_omp_nthreads_init() has
247 already been called. */
251 /* With full OpenMP support (verlet scheme) set the number of threads
252 * per process / default:
253 * - 1 if not compiled with OpenMP or
254 * - OMP_NUM_THREADS if the env. var is set, or
255 * - omp_nthreads_req = #of threads requested by the user on the mdrun
256 * command line, otherwise
257 * - take the max number of available threads and distribute them
258 * on the processes/tMPI threads.
259 * ~ The GMX_*_NUM_THREADS env var overrides the number of threads of
260 * the respective module and it has to be used in conjunction with
263 * The number of PME threads is equal to:
264 * - 1 if not compiled with OpenMP or
265 * - GMX_PME_NUM_THREADS if defined, otherwise
266 * - OMP_NUM_THREADS if defined, otherwise
270 if ((env
= getenv("OMP_NUM_THREADS")) != nullptr)
272 if (!bOMP
&& (std::strncmp(env
, "1", 1) != 0))
274 gmx_warning("OMP_NUM_THREADS is set, but %s was compiled without OpenMP support!",
275 gmx::getProgramContext().displayName());
279 nth
= gmx_omp_get_max_threads();
282 else if (omp_nthreads_req
> 0)
284 nth
= omp_nthreads_req
;
288 /* max available threads per node */
289 nth
= nthreads_hw_avail
;
291 /* divide the threads among the MPI ranks */
292 if (nth
>= numRanksOnThisNode
)
294 nth
/= numRanksOnThisNode
;
302 /* now we have the global values, set them:
303 * - 1 if not compiled with OpenMP
304 * - nth for the verlet scheme when compiled with OpenMP
317 if (omp_nthreads_pme_req
> 0)
319 modth
.gnth_pme
= omp_nthreads_pme_req
;
323 modth
.gnth_pme
= nth
;
331 /* now set the per-module values */
332 modth
.nth
[emntDefault
] = modth
.gnth
;
333 pick_module_nthreads(mdlog
, emntDomdec
, bSepPME
);
334 pick_module_nthreads(mdlog
, emntPairsearch
, bSepPME
);
335 pick_module_nthreads(mdlog
, emntNonbonded
, bSepPME
);
336 pick_module_nthreads(mdlog
, emntBonded
, bSepPME
);
337 pick_module_nthreads(mdlog
, emntPME
, bSepPME
);
338 pick_module_nthreads(mdlog
, emntUpdate
, bSepPME
);
339 pick_module_nthreads(mdlog
, emntVSITE
, bSepPME
);
340 pick_module_nthreads(mdlog
, emntLINCS
, bSepPME
);
341 pick_module_nthreads(mdlog
, emntSETTLE
, bSepPME
);
343 /* set the number of threads globally */
347 if (bThisNodePMEOnly
)
349 gmx_omp_set_num_threads(modth
.gnth_pme
);
352 #endif /* GMX_THREAD_MPI */
354 gmx_omp_set_num_threads(nth
);
358 modth
.initialized
= TRUE
;
361 /*! \brief Report on the OpenMP settings that will be used */
362 static void reportOpenmpSettings(const gmx::MDLogger
& mdlog
, const t_commrec
* cr
, gmx_bool bOMP
, gmx_bool bSepPME
)
365 const char* mpi_str
= "per tMPI thread";
367 const char* mpi_str
= "per MPI process";
369 int nth_min
, nth_max
, nth_pme_min
, nth_pme_max
;
371 /* inform the user about the settings */
380 /* Get the min and max thread counts over the MPI ranks */
381 int buf_in
[4], buf_out
[4];
383 buf_in
[0] = -modth
.gnth
;
384 buf_in
[1] = modth
.gnth
;
385 buf_in
[2] = -modth
.gnth_pme
;
386 buf_in
[3] = modth
.gnth_pme
;
388 MPI_Allreduce(buf_in
, buf_out
, 4, MPI_INT
, MPI_MAX
, cr
->mpi_comm_mysim
);
390 nth_min
= -buf_out
[0];
391 nth_max
= buf_out
[1];
392 nth_pme_min
= -buf_out
[2];
393 nth_pme_max
= buf_out
[3];
398 nth_min
= modth
.gnth
;
399 nth_max
= modth
.gnth
;
400 nth_pme_min
= modth
.gnth_pme
;
401 nth_pme_max
= modth
.gnth_pme
;
405 if (nth_max
== nth_min
)
407 GMX_LOG(mdlog
.warning
)
408 .appendTextFormatted("Using %d OpenMP thread%s %s", nth_min
, nth_min
> 1 ? "s" : "",
409 cr
->nnodes
> 1 ? mpi_str
: "");
413 GMX_LOG(mdlog
.warning
).appendTextFormatted("Using %d - %d OpenMP threads %s", nth_min
, nth_max
, mpi_str
);
416 if (bSepPME
&& (nth_pme_min
!= nth_min
|| nth_pme_max
!= nth_max
))
418 if (nth_pme_max
== nth_pme_min
)
420 GMX_LOG(mdlog
.warning
)
421 .appendTextFormatted("Using %d OpenMP thread%s %s for PME", nth_pme_min
,
422 nth_pme_min
> 1 ? "s" : "", cr
->nnodes
> 1 ? mpi_str
: "");
426 GMX_LOG(mdlog
.warning
)
427 .appendTextFormatted("Using %d - %d OpenMP threads %s for PME", nth_pme_min
,
428 nth_pme_max
, mpi_str
);
431 GMX_LOG(mdlog
.warning
);
434 void gmx_omp_nthreads_init(const gmx::MDLogger
& mdlog
,
436 int nthreads_hw_avail
,
437 int numRanksOnThisNode
,
438 int omp_nthreads_req
,
439 int omp_nthreads_pme_req
,
440 gmx_bool bThisNodePMEOnly
)
444 const bool bOMP
= GMX_OPENMP
;
446 bSepPME
= (thisRankHasDuty(cr
, DUTY_PP
) != thisRankHasDuty(cr
, DUTY_PME
));
448 manage_number_of_openmp_threads(mdlog
, cr
, bOMP
, nthreads_hw_avail
, omp_nthreads_req
,
449 omp_nthreads_pme_req
, bThisNodePMEOnly
, numRanksOnThisNode
, bSepPME
);
451 /* Non-master threads have to wait for the OpenMP management to be
452 * done, so that code elsewhere that uses OpenMP can be certain
453 * the setup is complete. */
456 MPI_Barrier(cr
->mpi_comm_mysim
);
460 reportOpenmpSettings(mdlog
, cr
, bOMP
, bSepPME
);
463 int gmx_omp_nthreads_get(int mod
)
465 if (mod
< 0 || mod
>= emntNR
)
467 /* invalid module queried */
472 return modth
.nth
[mod
];
476 void gmx_omp_nthreads_set(int mod
, int nthreads
)
478 /* Catch an attempt to set the number of threads on an invalid
480 GMX_RELEASE_ASSERT(mod
>= 0 && mod
< emntNR
, "Trying to set nthreads on invalid OpenMP module");
482 modth
.nth
[mod
] = nthreads
;