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48 #include "gmx_fatal.h"
52 #include "types/nb_verlet.h"
53 #include "types/interaction_const.h"
54 #include "types/force_flags.h"
55 #include "../nbnxn_consts.h"
57 #include "nbnxn_cuda_types.h"
58 #include "../../gmxlib/cuda_tools/cudautils.cuh"
59 #include "nbnxn_cuda_data_mgmt.h"
60 #include "pmalloc_cuda.h"
61 #include "gpu_utils.h"
63 static bool bUseCudaEventBlockingSync = false; /* makes the CPU thread block */
65 /* This is a heuristically determined parameter for the Fermi architecture for
66 * the minimum size of ci lists by multiplying this constant with the # of
67 * multiprocessors on the current device.
69 static unsigned int gpu_min_ci_balanced_factor = 40;
71 /* Functions from nbnxn_cuda.cu */
72 extern void nbnxn_cuda_set_cacheconfig(cuda_dev_info_t *devinfo);
73 extern const struct texture<float, 1, cudaReadModeElementType>& nbnxn_cuda_get_nbfp_texref();
74 extern const struct texture<float, 1, cudaReadModeElementType>& nbnxn_cuda_get_coulomb_tab_texref();
76 /* We should actually be using md_print_warn in md_logging.c,
77 * but we can't include mpi.h in CUDA code.
79 static void md_print_warn(FILE *fplog, const char *buf)
83 /* We should only print to stderr on the master node,
84 * in most cases fplog is only set on the master node, so this works.
86 fprintf(stderr, "\n%s\n", buf);
87 fprintf(fplog, "\n%s\n", buf);
92 static void nbnxn_cuda_clear_e_fshift(nbnxn_cuda_ptr_t cu_nb);
95 /*! Tabulates the Ewald Coulomb force and initializes the size/scale
96 and the table GPU array. If called with an already allocated table,
97 it just re-uploads the table.
99 static void init_ewald_coulomb_force_table(cu_nbparam_t *nbp)
101 float *ftmp, *coul_tab;
106 tabsize = GPU_EWALD_COULOMB_FORCE_TABLE_SIZE;
107 /* Subtract 2 iso 1 to avoid access out of range due to rounding */
108 tabscale = (tabsize - 2) / sqrt(nbp->rcoulomb_sq);
110 pmalloc((void**)&ftmp, tabsize*sizeof(*ftmp));
112 table_spline3_fill_ewald_lr(ftmp, NULL, NULL, tabsize,
113 1/tabscale, nbp->ewald_beta);
115 /* If the table pointer == NULL the table is generated the first time =>
116 the array pointer will be saved to nbparam and the texture is bound.
118 coul_tab = nbp->coulomb_tab;
119 if (coul_tab == NULL)
121 stat = cudaMalloc((void **)&coul_tab, tabsize*sizeof(*coul_tab));
122 CU_RET_ERR(stat, "cudaMalloc failed on coul_tab");
124 nbp->coulomb_tab = coul_tab;
126 cudaChannelFormatDesc cd = cudaCreateChannelDesc<float>();
127 stat = cudaBindTexture(NULL, &nbnxn_cuda_get_coulomb_tab_texref(),
128 coul_tab, &cd, tabsize*sizeof(*coul_tab));
129 CU_RET_ERR(stat, "cudaBindTexture on coul_tab failed");
132 cu_copy_H2D(coul_tab, ftmp, tabsize*sizeof(*coul_tab));
134 nbp->coulomb_tab_size = tabsize;
135 nbp->coulomb_tab_scale = tabscale;
141 /*! Initializes the atomdata structure first time, it only gets filled at
143 static void init_atomdata_first(cu_atomdata_t *ad, int ntypes)
148 stat = cudaMalloc((void**)&ad->shift_vec, SHIFTS*sizeof(*ad->shift_vec));
149 CU_RET_ERR(stat, "cudaMalloc failed on ad->shift_vec");
150 ad->bShiftVecUploaded = false;
152 stat = cudaMalloc((void**)&ad->fshift, SHIFTS*sizeof(*ad->fshift));
153 CU_RET_ERR(stat, "cudaMalloc failed on ad->fshift");
155 stat = cudaMalloc((void**)&ad->e_lj, sizeof(*ad->e_lj));
156 CU_RET_ERR(stat, "cudaMalloc failed on ad->e_lj");
157 stat = cudaMalloc((void**)&ad->e_el, sizeof(*ad->e_el));
158 CU_RET_ERR(stat, "cudaMalloc failed on ad->e_el");
160 /* initialize to NULL poiters to data that is not allocated here and will
161 need reallocation in nbnxn_cuda_init_atomdata */
165 /* size -1 indicates that the respective array hasn't been initialized yet */
170 /*! Initializes the nonbonded parameter data structure. */
171 static void init_nbparam(cu_nbparam_t *nbp,
172 const interaction_const_t *ic,
173 const nonbonded_verlet_t *nbv)
178 ntypes = nbv->grp[0].nbat->ntype;
180 nbp->ewald_beta = ic->ewaldcoeff;
181 nbp->sh_ewald = ic->sh_ewald;
182 nbp->epsfac = ic->epsfac;
183 nbp->two_k_rf = 2.0 * ic->k_rf;
184 nbp->c_rf = ic->c_rf;
185 nbp->rvdw_sq = ic->rvdw * ic->rvdw;
186 nbp->rcoulomb_sq= ic->rcoulomb * ic->rcoulomb;
187 nbp->rlist_sq = ic->rlist * ic->rlist;
188 nbp->sh_invrc6 = ic->sh_invrc6;
190 if (ic->eeltype == eelCUT)
192 nbp->eeltype = eelCuCUT;
194 else if (EEL_RF(ic->eeltype))
196 nbp->eeltype = eelCuRF;
198 else if ((EEL_PME(ic->eeltype) || ic->eeltype==eelEWALD))
200 /* Initially rcoulomb == rvdw, so it's surely not twin cut-off, unless
201 forced by the env. var. (used only for benchmarking). */
202 if (getenv("GMX_CUDA_NB_EWALD_TWINCUT") == NULL)
204 nbp->eeltype = eelCuEWALD;
208 nbp->eeltype = eelCuEWALD_TWIN;
213 /* Shouldn't happen, as this is checked when choosing Verlet-scheme */
214 gmx_incons("The requested electrostatics type is not implemented in the CUDA GPU accelerated kernels!");
217 /* generate table for PME */
218 if (nbp->eeltype == eelCuEWALD)
220 nbp->coulomb_tab = NULL;
221 init_ewald_coulomb_force_table(nbp);
224 nnbfp = 2*ntypes*ntypes;
225 stat = cudaMalloc((void **)&nbp->nbfp, nnbfp*sizeof(*nbp->nbfp));
226 CU_RET_ERR(stat, "cudaMalloc failed on nbp->nbfp");
227 cu_copy_H2D(nbp->nbfp, nbv->grp[0].nbat->nbfp, nnbfp*sizeof(*nbp->nbfp));
229 cudaChannelFormatDesc cd = cudaCreateChannelDesc<float>();
230 stat = cudaBindTexture(NULL, &nbnxn_cuda_get_nbfp_texref(),
231 nbp->nbfp, &cd, nnbfp*sizeof(*nbp->nbfp));
232 CU_RET_ERR(stat, "cudaBindTexture on nbfp failed");
235 /*! Re-generate the GPU Ewald force table, resets rlist, and update the
236 * electrostatic type switching to twin cut-off (or back) if needed. */
237 void nbnxn_cuda_pme_loadbal_update_param(nbnxn_cuda_ptr_t cu_nb,
238 const interaction_const_t *ic)
240 cu_nbparam_t *nbp = cu_nb->nbparam;
242 nbp->rlist_sq = ic->rlist * ic->rlist;
243 nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
244 nbp->ewald_beta = ic->ewaldcoeff;
246 /* When switching to/from twin cut-off, the electrostatics type needs updating.
247 (The env. var. that forces twin cut-off is for benchmarking only!) */
248 if (ic->rcoulomb == ic->rvdw &&
249 getenv("GMX_CUDA_NB_EWALD_TWINCUT") == NULL)
251 nbp->eeltype = eelCuEWALD;
255 nbp->eeltype = eelCuEWALD_TWIN;
258 init_ewald_coulomb_force_table(cu_nb->nbparam);
261 /*! Initializes the pair list data structure. */
262 static void init_plist(cu_plist_t *pl)
264 /* initialize to NULL pointers to data that is not allocated here and will
265 need reallocation in nbnxn_cuda_init_pairlist */
270 /* size -1 indicates that the respective array hasn't been initialized yet */
277 pl->excl_nalloc = -1;
278 pl->bDoPrune = false;
281 /*! Initializes the timer data structure. */
282 static void init_timers(cu_timers_t *t, bool bUseTwoStreams)
285 int eventflags = ( bUseCudaEventBlockingSync ? cudaEventBlockingSync: cudaEventDefault );
287 stat = cudaEventCreateWithFlags(&(t->start_atdat), eventflags);
288 CU_RET_ERR(stat, "cudaEventCreate on start_atdat failed");
289 stat = cudaEventCreateWithFlags(&(t->stop_atdat), eventflags);
290 CU_RET_ERR(stat, "cudaEventCreate on stop_atdat failed");
292 /* The non-local counters/stream (second in the array) are needed only with DD. */
293 for (int i = 0; i <= (bUseTwoStreams ? 1 : 0); i++)
295 stat = cudaEventCreateWithFlags(&(t->start_nb_k[i]), eventflags);
296 CU_RET_ERR(stat, "cudaEventCreate on start_nb_k failed");
297 stat = cudaEventCreateWithFlags(&(t->stop_nb_k[i]), eventflags);
298 CU_RET_ERR(stat, "cudaEventCreate on stop_nb_k failed");
301 stat = cudaEventCreateWithFlags(&(t->start_pl_h2d[i]), eventflags);
302 CU_RET_ERR(stat, "cudaEventCreate on start_pl_h2d failed");
303 stat = cudaEventCreateWithFlags(&(t->stop_pl_h2d[i]), eventflags);
304 CU_RET_ERR(stat, "cudaEventCreate on stop_pl_h2d failed");
306 stat = cudaEventCreateWithFlags(&(t->start_nb_h2d[i]), eventflags);
307 CU_RET_ERR(stat, "cudaEventCreate on start_nb_h2d failed");
308 stat = cudaEventCreateWithFlags(&(t->stop_nb_h2d[i]), eventflags);
309 CU_RET_ERR(stat, "cudaEventCreate on stop_nb_h2d failed");
311 stat = cudaEventCreateWithFlags(&(t->start_nb_d2h[i]), eventflags);
312 CU_RET_ERR(stat, "cudaEventCreate on start_nb_d2h failed");
313 stat = cudaEventCreateWithFlags(&(t->stop_nb_d2h[i]), eventflags);
314 CU_RET_ERR(stat, "cudaEventCreate on stop_nb_d2h failed");
318 /*! Initializes the timings data structure. */
319 static void init_timings(wallclock_gpu_t *t)
328 for (i = 0; i < 2; i++)
330 for(j = 0; j < 2; j++)
332 t->ktime[i][j].t = 0.0;
333 t->ktime[i][j].c = 0;
338 /* Decide which kernel version to use (default or legacy) based on:
340 * - non-bonded kernel selector environment variables
341 * - GPU SM version TODO ???
343 static int pick_nbnxn_kernel_version()
345 bool bLegacyKernel, bDefaultKernel, bCUDA40, bCUDA32;
349 /* legacy kernel (former k2), kept for now for backward compatibility,
350 faster than the default with CUDA 3.2/4.0 (TODO: on Kepler?). */
351 bLegacyKernel = (getenv("GMX_CUDA_NB_LEGACY") != NULL);
352 /* default kernel (former k3). */
353 bDefaultKernel = (getenv("GMX_CUDA_NB_DEFAULT") != NULL);
355 if ((unsigned)(bLegacyKernel + bDefaultKernel) > 1)
357 gmx_fatal(FARGS, "Multiple CUDA non-bonded kernels requested; to manually pick a kernel set only one \n"
358 "of the following environment variables: \n"
359 "GMX_CUDA_NB_DEFAULT, GMX_CUDA_NB_LEGACY");
362 bCUDA32 = bCUDA40 = false;
363 #if CUDA_VERSION == 3200
365 sprintf(sbuf, "3.2");
366 #elif CUDA_VERSION == 4000
368 sprintf(sbuf, "4.0");
371 /* default is default ;) */
372 kver = eNbnxnCuKDefault;
374 if (bCUDA32 || bCUDA40)
376 /* use legacy kernel unless something else is forced by an env. var */
380 "\nNOTE: CUDA %s compilation detected; with this compiler version the legacy\n"
381 " non-bonded kernels perform best. However, the default kernels were\n"
382 " selected by the GMX_CUDA_NB_DEFAULT environment variable.\n"
383 " For best performance upgrade your CUDA toolkit.",
388 kver = eNbnxnCuKLegacy;
393 /* issue not if the non-default kernel is forced by an env. var */
397 "\nNOTE: Legacy non-bonded CUDA kernels were selected by the GMX_CUDA_NB_LEGACY\n"
398 " env. var. Consider using using the default kernels which should be faster!\n");
400 kver = eNbnxnCuKLegacy;
407 void nbnxn_cuda_init(FILE *fplog,
408 nbnxn_cuda_ptr_t *p_cu_nb,
409 gmx_gpu_info_t *gpu_info, int my_gpu_index,
410 gmx_bool bLocalAndNonlocal)
415 bool bStreamSync, bNoStreamSync, bTMPIAtomics, bX86, bOldDriver;
420 if (p_cu_nb == NULL) return;
424 snew(nb->nbparam, 1);
425 snew(nb->plist[eintLocal], 1);
426 if (bLocalAndNonlocal)
428 snew(nb->plist[eintNonlocal], 1);
431 nb->bUseTwoStreams = bLocalAndNonlocal;
434 snew(nb->timings, 1);
437 pmalloc((void**)&nb->nbst.e_lj, sizeof(*nb->nbst.e_lj));
438 pmalloc((void**)&nb->nbst.e_el, sizeof(*nb->nbst.e_el));
439 pmalloc((void**)&nb->nbst.fshift, SHIFTS * sizeof(*nb->nbst.fshift));
441 init_plist(nb->plist[eintLocal]);
443 /* local/non-local GPU streams */
444 stat = cudaStreamCreate(&nb->stream[eintLocal]);
445 CU_RET_ERR(stat, "cudaStreamCreate on stream[eintLocal] failed");
446 if (nb->bUseTwoStreams)
448 init_plist(nb->plist[eintNonlocal]);
449 stat = cudaStreamCreate(&nb->stream[eintNonlocal]);
450 CU_RET_ERR(stat, "cudaStreamCreate on stream[eintNonlocal] failed");
453 /* init events for sychronization (timing disabled for performance reasons!) */
454 stat = cudaEventCreateWithFlags(&nb->nonlocal_done, cudaEventDisableTiming);
455 CU_RET_ERR(stat, "cudaEventCreate on nonlocal_done failed");
456 stat = cudaEventCreateWithFlags(&nb->misc_ops_done, cudaEventDisableTiming);
457 CU_RET_ERR(stat, "cudaEventCreate on misc_ops_one failed");
459 /* set device info, just point it to the right GPU among the detected ones */
460 nb->dev_info = &gpu_info->cuda_dev[get_gpu_device_id(gpu_info, my_gpu_index)];
462 /* On GPUs with ECC enabled, cudaStreamSynchronize shows a large overhead
463 * (which increases with shorter time/step) caused by a known CUDA driver bug.
464 * To work around the issue we'll use an (admittedly fragile) memory polling
465 * waiting to preserve performance. This requires support for atomic
466 * operations and only works on x86/x86_64.
467 * With polling wait event-timing also needs to be disabled.
469 * The overhead is greatly reduced in API v5.0 drivers and the improvement
470 $ is independent of runtime version. Hence, with API v5.0 drivers and later
471 * we won't switch to polling.
473 * NOTE: Unfortunately, this is known to fail when GPUs are shared by (t)MPI,
474 * ranks so we will also disable it in that case.
477 bStreamSync = getenv("GMX_CUDA_STREAMSYNC") != NULL;
478 bNoStreamSync = getenv("GMX_NO_CUDA_STREAMSYNC") != NULL;
483 bTMPIAtomics = false;
486 #if defined(i386) || defined(__x86_64__)
492 if (bStreamSync && bNoStreamSync)
494 gmx_fatal(FARGS, "Conflicting environment variables: both GMX_CUDA_STREAMSYNC and GMX_NO_CUDA_STREAMSYNC defined");
497 stat = cudaDriverGetVersion(&cuda_drv_ver);
498 CU_RET_ERR(stat, "cudaDriverGetVersion failed");
499 bOldDriver = (cuda_drv_ver < 5000);
501 if (nb->dev_info->prop.ECCEnabled == 1)
505 nb->bUseStreamSync = true;
507 /* only warn if polling should be used */
508 if (bOldDriver && !gpu_info->bDevShare)
511 "NOTE: Using a GPU with ECC enabled and CUDA driver API version <5.0, but\n"
512 " cudaStreamSynchronize waiting is forced by the GMX_CUDA_STREAMSYNC env. var.\n");
517 /* Can/should turn of cudaStreamSynchronize wait only if
518 * - we're on x86/x86_64
519 * - atomics are available
520 * - GPUs are not being shared
521 * - and driver is old. */
523 (bX86 && bTMPIAtomics && !gpu_info->bDevShare && bOldDriver) ?
526 if (nb->bUseStreamSync)
529 "NOTE: Using a GPU with ECC enabled and CUDA driver API version <5.0, known to\n"
530 " cause performance loss. Switching to the alternative polling GPU waiting.\n"
531 " If you encounter issues, switch back to standard GPU waiting by setting\n"
532 " the GMX_CUDA_STREAMSYNC environment variable.\n");
536 /* Tell the user that the ECC+old driver combination can be bad */
538 "NOTE: Using a GPU with ECC enabled and CUDA driver API version <5.0. A bug in this\n"
539 " driver can cause performance loss.\n"
540 " However, the polling waiting workaround can not be used because\n%s\n"
541 " Consider updating the driver or turning ECC off.",
542 (!bX86 || !bTMPIAtomics) ?
543 " atomic operations are not supported by the platform/CPU+compiler." :
544 " GPU(s) are being oversubscribed.");
545 md_print_warn(fplog, sbuf);
553 nb->bUseStreamSync = false;
556 "NOTE: Polling wait for GPU synchronization requested by GMX_NO_CUDA_STREAMSYNC\n");
560 /* no/off ECC, cudaStreamSynchronize not turned off by env. var. */
561 nb->bUseStreamSync = true;
565 /* CUDA timing disabled as event timers don't work:
566 - with multiple streams = domain-decomposition;
567 - with the polling waiting hack (without cudaStreamSynchronize);
568 - when turned off by GMX_DISABLE_CUDA_TIMING.
570 nb->bDoTime = (!nb->bUseTwoStreams && nb->bUseStreamSync &&
571 (getenv("GMX_DISABLE_CUDA_TIMING") == NULL));
575 init_timers(nb->timers, nb->bUseTwoStreams);
576 init_timings(nb->timings);
579 /* set the kernel type for the current GPU */
580 nb->kernel_ver = pick_nbnxn_kernel_version();
581 /* pick L1 cache configuration */
582 nbnxn_cuda_set_cacheconfig(nb->dev_info);
588 fprintf(debug, "Initialized CUDA data structures.\n");
592 void nbnxn_cuda_init_const(nbnxn_cuda_ptr_t cu_nb,
593 const interaction_const_t *ic,
594 const nonbonded_verlet_t *nbv)
596 init_atomdata_first(cu_nb->atdat, nbv->grp[0].nbat->ntype);
597 init_nbparam(cu_nb->nbparam, ic, nbv);
599 /* clear energy and shift force outputs */
600 nbnxn_cuda_clear_e_fshift(cu_nb);
603 void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t cu_nb,
604 const nbnxn_pairlist_t *h_plist,
609 bool bDoTime = cu_nb->bDoTime;
610 cudaStream_t stream = cu_nb->stream[iloc];
611 cu_plist_t *d_plist = cu_nb->plist[iloc];
613 if (d_plist->na_c < 0)
615 d_plist->na_c = h_plist->na_ci;
619 if (d_plist->na_c != h_plist->na_ci)
621 sprintf(sbuf, "In cu_init_plist: the #atoms per cell has changed (from %d to %d)",
622 d_plist->na_c, h_plist->na_ci);
629 stat = cudaEventRecord(cu_nb->timers->start_pl_h2d[iloc], stream);
630 CU_RET_ERR(stat, "cudaEventRecord failed");
633 cu_realloc_buffered((void **)&d_plist->sci, h_plist->sci, sizeof(*d_plist->sci),
634 &d_plist->nsci, &d_plist->sci_nalloc,
638 cu_realloc_buffered((void **)&d_plist->cj4, h_plist->cj4, sizeof(*d_plist->cj4),
639 &d_plist->ncj4, &d_plist->cj4_nalloc,
643 cu_realloc_buffered((void **)&d_plist->excl, h_plist->excl, sizeof(*d_plist->excl),
644 &d_plist->nexcl, &d_plist->excl_nalloc,
650 stat = cudaEventRecord(cu_nb->timers->stop_pl_h2d[iloc], stream);
651 CU_RET_ERR(stat, "cudaEventRecord failed");
654 /* need to prune the pair list during the next step */
655 d_plist->bDoPrune = true;
658 void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t cu_nb,
659 const nbnxn_atomdata_t *nbatom)
661 cu_atomdata_t *adat = cu_nb->atdat;
662 cudaStream_t ls = cu_nb->stream[eintLocal];
664 /* only if we have a dynamic box */
665 if (nbatom->bDynamicBox || !adat->bShiftVecUploaded)
667 cu_copy_H2D_async(adat->shift_vec, nbatom->shift_vec,
668 SHIFTS * sizeof(*adat->shift_vec), ls);
669 adat->bShiftVecUploaded = true;
673 /*! Clears the first natoms_clear elements of the GPU nonbonded force output array. */
674 static void nbnxn_cuda_clear_f(nbnxn_cuda_ptr_t cu_nb, int natoms_clear)
677 cu_atomdata_t *adat = cu_nb->atdat;
678 cudaStream_t ls = cu_nb->stream[eintLocal];
680 stat = cudaMemsetAsync(adat->f, 0, natoms_clear * sizeof(*adat->f), ls);
681 CU_RET_ERR(stat, "cudaMemsetAsync on f falied");
684 /*! Clears nonbonded shift force output array and energy outputs on the GPU. */
685 static void nbnxn_cuda_clear_e_fshift(nbnxn_cuda_ptr_t cu_nb)
688 cu_atomdata_t *adat = cu_nb->atdat;
689 cudaStream_t ls = cu_nb->stream[eintLocal];
691 stat = cudaMemsetAsync(adat->fshift, 0, SHIFTS * sizeof(*adat->fshift), ls);
692 CU_RET_ERR(stat, "cudaMemsetAsync on fshift falied");
693 stat = cudaMemsetAsync(adat->e_lj, 0, sizeof(*adat->e_lj), ls);
694 CU_RET_ERR(stat, "cudaMemsetAsync on e_lj falied");
695 stat = cudaMemsetAsync(adat->e_el, 0, sizeof(*adat->e_el), ls);
696 CU_RET_ERR(stat, "cudaMemsetAsync on e_el falied");
699 void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t cu_nb, int flags)
701 nbnxn_cuda_clear_f(cu_nb, cu_nb->atdat->natoms);
702 /* clear shift force array and energies if the outputs were
703 used in the current step */
704 if (flags & GMX_FORCE_VIRIAL)
706 nbnxn_cuda_clear_e_fshift(cu_nb);
710 void nbnxn_cuda_init_atomdata(nbnxn_cuda_ptr_t cu_nb,
711 const nbnxn_atomdata_t *nbat)
716 bool bDoTime = cu_nb->bDoTime;
717 cu_timers_t *timers = cu_nb->timers;
718 cu_atomdata_t *d_atdat = cu_nb->atdat;
719 cudaStream_t ls = cu_nb->stream[eintLocal];
721 natoms = nbat->natoms;
726 /* time async copy */
727 stat = cudaEventRecord(timers->start_atdat, ls);
728 CU_RET_ERR(stat, "cudaEventRecord failed");
731 /* need to reallocate if we have to copy more atoms than the amount of space
732 available and only allocate if we haven't initialized yet, i.e d_atdat->natoms == -1 */
733 if (natoms > d_atdat->nalloc)
735 nalloc = over_alloc_small(natoms);
737 /* free up first if the arrays have already been initialized */
738 if (d_atdat->nalloc != -1)
740 cu_free_buffered(d_atdat->f, &d_atdat->natoms, &d_atdat->nalloc);
741 cu_free_buffered(d_atdat->xq);
742 cu_free_buffered(d_atdat->atom_types);
745 stat = cudaMalloc((void **)&d_atdat->f, nalloc*sizeof(*d_atdat->f));
746 CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->f");
747 stat = cudaMalloc((void **)&d_atdat->xq, nalloc*sizeof(*d_atdat->xq));
748 CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->xq");
750 stat = cudaMalloc((void **)&d_atdat->atom_types, nalloc*sizeof(*d_atdat->atom_types));
751 CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->atom_types");
753 d_atdat->nalloc = nalloc;
757 d_atdat->natoms = natoms;
758 d_atdat->natoms_local = nbat->natoms_local;
760 /* need to clear GPU f output if realloc happened */
763 nbnxn_cuda_clear_f(cu_nb, nalloc);
766 cu_copy_H2D_async(d_atdat->atom_types, nbat->type,
767 natoms*sizeof(*d_atdat->atom_types), ls);
771 stat = cudaEventRecord(timers->stop_atdat, ls);
772 CU_RET_ERR(stat, "cudaEventRecord failed");
776 void nbnxn_cuda_free(FILE *fplog, nbnxn_cuda_ptr_t cu_nb)
779 cu_atomdata_t *atdat;
780 cu_nbparam_t *nbparam;
781 cu_plist_t *plist, *plist_nl;
784 if (cu_nb == NULL) return;
786 atdat = cu_nb->atdat;
787 nbparam = cu_nb->nbparam;
788 plist = cu_nb->plist[eintLocal];
789 plist_nl = cu_nb->plist[eintNonlocal];
790 timers = cu_nb->timers;
792 if (nbparam->eeltype == eelCuEWALD || nbparam->eeltype == eelCuEWALD_TWIN)
794 stat = cudaUnbindTexture(nbnxn_cuda_get_coulomb_tab_texref());
795 CU_RET_ERR(stat, "cudaUnbindTexture on coulomb_tab failed");
796 cu_free_buffered(nbparam->coulomb_tab, &nbparam->coulomb_tab_size);
799 stat = cudaEventDestroy(cu_nb->nonlocal_done);
800 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->nonlocal_done");
801 stat = cudaEventDestroy(cu_nb->misc_ops_done);
802 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->misc_ops_done");
806 stat = cudaEventDestroy(timers->start_atdat);
807 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_atdat");
808 stat = cudaEventDestroy(timers->stop_atdat);
809 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_atdat");
811 /* The non-local counters/stream (second in the array) are needed only with DD. */
812 for (int i = 0; i <= (cu_nb->bUseTwoStreams ? 1 : 0); i++)
814 stat = cudaEventDestroy(timers->start_nb_k[i]);
815 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_nb_k");
816 stat = cudaEventDestroy(timers->stop_nb_k[i]);
817 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_nb_k");
819 stat = cudaEventDestroy(timers->start_pl_h2d[i]);
820 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_pl_h2d");
821 stat = cudaEventDestroy(timers->stop_pl_h2d[i]);
822 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_pl_h2d");
824 stat = cudaStreamDestroy(cu_nb->stream[i]);
825 CU_RET_ERR(stat, "cudaStreamDestroy failed on stream");
827 stat = cudaEventDestroy(timers->start_nb_h2d[i]);
828 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_nb_h2d");
829 stat = cudaEventDestroy(timers->stop_nb_h2d[i]);
830 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_nb_h2d");
832 stat = cudaEventDestroy(timers->start_nb_d2h[i]);
833 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_nb_d2h");
834 stat = cudaEventDestroy(timers->stop_nb_d2h[i]);
835 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_nb_d2h");
839 stat = cudaUnbindTexture(nbnxn_cuda_get_nbfp_texref());
840 CU_RET_ERR(stat, "cudaUnbindTexture on coulomb_tab failed");
841 cu_free_buffered(nbparam->nbfp);
843 stat = cudaFree(atdat->shift_vec);
844 CU_RET_ERR(stat, "cudaFree failed on atdat->shift_vec");
845 stat = cudaFree(atdat->fshift);
846 CU_RET_ERR(stat, "cudaFree failed on atdat->fshift");
848 stat = cudaFree(atdat->e_lj);
849 CU_RET_ERR(stat, "cudaFree failed on atdat->e_lj");
850 stat = cudaFree(atdat->e_el);
851 CU_RET_ERR(stat, "cudaFree failed on atdat->e_el");
853 cu_free_buffered(atdat->f, &atdat->natoms, &atdat->nalloc);
854 cu_free_buffered(atdat->xq);
855 cu_free_buffered(atdat->atom_types, &atdat->ntypes);
857 cu_free_buffered(plist->sci, &plist->nsci, &plist->sci_nalloc);
858 cu_free_buffered(plist->cj4, &plist->ncj4, &plist->cj4_nalloc);
859 cu_free_buffered(plist->excl, &plist->nexcl, &plist->excl_nalloc);
860 if (cu_nb->bUseTwoStreams)
862 cu_free_buffered(plist_nl->sci, &plist_nl->nsci, &plist_nl->sci_nalloc);
863 cu_free_buffered(plist_nl->cj4, &plist_nl->ncj4, &plist_nl->cj4_nalloc);
864 cu_free_buffered(plist_nl->excl, &plist_nl->nexcl, &plist->excl_nalloc);
870 if (cu_nb->bUseTwoStreams)
875 sfree(cu_nb->timings);
880 fprintf(debug, "Cleaned up CUDA data structures.\n");
884 void cu_synchstream_atdat(nbnxn_cuda_ptr_t cu_nb, int iloc)
887 cudaStream_t stream = cu_nb->stream[iloc];
889 stat = cudaStreamWaitEvent(stream, cu_nb->timers->stop_atdat, 0);
890 CU_RET_ERR(stat, "cudaStreamWaitEvent failed");
893 wallclock_gpu_t * nbnxn_cuda_get_timings(nbnxn_cuda_ptr_t cu_nb)
895 return (cu_nb != NULL && cu_nb->bDoTime) ? cu_nb->timings : NULL;
898 void nbnxn_cuda_reset_timings(nbnxn_cuda_ptr_t cu_nb)
902 init_timings(cu_nb->timings);
906 int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t cu_nb)
908 return cu_nb != NULL ?
909 gpu_min_ci_balanced_factor*cu_nb->dev_info->prop.multiProcessorCount : 0;