2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
45 #include "gmx_fatal.h"
49 #include "types/nb_verlet.h"
50 #include "types/interaction_const.h"
51 #include "types/force_flags.h"
52 #include "../nbnxn_consts.h"
53 #include "gmx_detect_hardware.h"
55 #include "nbnxn_cuda_types.h"
56 #include "../../gmxlib/cuda_tools/cudautils.cuh"
57 #include "nbnxn_cuda_data_mgmt.h"
58 #include "pmalloc_cuda.h"
59 #include "gpu_utils.h"
61 #include "gromacs/utility/common.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,
86 /* We should only print to stderr on the master node,
87 * in most cases fplog is only set on the master node, so this works.
90 fprintf(stderr, "\n");
91 vfprintf(stderr, fmt, ap);
92 fprintf(stderr, "\n");
97 vfprintf(fplog, fmt, ap);
105 static void nbnxn_cuda_clear_e_fshift(nbnxn_cuda_ptr_t cu_nb);
108 /*! Tabulates the Ewald Coulomb force and initializes the size/scale
109 and the table GPU array. If called with an already allocated table,
110 it just re-uploads the table.
112 static void init_ewald_coulomb_force_table(cu_nbparam_t *nbp,
113 const cuda_dev_info_t *dev_info)
115 float *ftmp, *coul_tab;
120 tabsize = GPU_EWALD_COULOMB_FORCE_TABLE_SIZE;
121 /* Subtract 2 iso 1 to avoid access out of range due to rounding */
122 tabscale = (tabsize - 2) / sqrt(nbp->rcoulomb_sq);
124 pmalloc((void**)&ftmp, tabsize*sizeof(*ftmp));
126 table_spline3_fill_ewald_lr(ftmp, NULL, NULL, tabsize,
127 1/tabscale, nbp->ewald_beta);
129 /* If the table pointer == NULL the table is generated the first time =>
130 the array pointer will be saved to nbparam and the texture is bound.
132 coul_tab = nbp->coulomb_tab;
133 if (coul_tab == NULL)
135 stat = cudaMalloc((void **)&coul_tab, tabsize*sizeof(*coul_tab));
136 CU_RET_ERR(stat, "cudaMalloc failed on coul_tab");
138 nbp->coulomb_tab = coul_tab;
140 #ifdef TEXOBJ_SUPPORTED
141 /* Only device CC >= 3.0 (Kepler and later) support texture objects */
142 if (dev_info->prop.major >= 3)
145 memset(&rd, 0, sizeof(rd));
146 rd.resType = cudaResourceTypeLinear;
147 rd.res.linear.devPtr = nbp->coulomb_tab;
148 rd.res.linear.desc.f = cudaChannelFormatKindFloat;
149 rd.res.linear.desc.x = 32;
150 rd.res.linear.sizeInBytes = tabsize*sizeof(*coul_tab);
153 memset(&td, 0, sizeof(td));
154 td.readMode = cudaReadModeElementType;
155 stat = cudaCreateTextureObject(&nbp->coulomb_tab_texobj, &rd, &td, NULL);
156 CU_RET_ERR(stat, "cudaCreateTextureObject on coulomb_tab_texobj failed");
161 GMX_UNUSED_VALUE(dev_info);
162 cudaChannelFormatDesc cd = cudaCreateChannelDesc<float>();
163 stat = cudaBindTexture(NULL, &nbnxn_cuda_get_coulomb_tab_texref(),
164 coul_tab, &cd, tabsize*sizeof(*coul_tab));
165 CU_RET_ERR(stat, "cudaBindTexture on coulomb_tab_texref failed");
169 cu_copy_H2D(coul_tab, ftmp, tabsize*sizeof(*coul_tab));
171 nbp->coulomb_tab_size = tabsize;
172 nbp->coulomb_tab_scale = tabscale;
178 /*! Initializes the atomdata structure first time, it only gets filled at
180 static void init_atomdata_first(cu_atomdata_t *ad, int ntypes)
185 stat = cudaMalloc((void**)&ad->shift_vec, SHIFTS*sizeof(*ad->shift_vec));
186 CU_RET_ERR(stat, "cudaMalloc failed on ad->shift_vec");
187 ad->bShiftVecUploaded = false;
189 stat = cudaMalloc((void**)&ad->fshift, SHIFTS*sizeof(*ad->fshift));
190 CU_RET_ERR(stat, "cudaMalloc failed on ad->fshift");
192 stat = cudaMalloc((void**)&ad->e_lj, sizeof(*ad->e_lj));
193 CU_RET_ERR(stat, "cudaMalloc failed on ad->e_lj");
194 stat = cudaMalloc((void**)&ad->e_el, sizeof(*ad->e_el));
195 CU_RET_ERR(stat, "cudaMalloc failed on ad->e_el");
197 /* initialize to NULL poiters to data that is not allocated here and will
198 need reallocation in nbnxn_cuda_init_atomdata */
202 /* size -1 indicates that the respective array hasn't been initialized yet */
207 /*! Selects the Ewald kernel type, analytical on SM 3.0 and later, tabulated on
208 earlier GPUs, single or twin cut-off. */
209 static int pick_ewald_kernel_type(bool bTwinCut,
210 const cuda_dev_info_t *dev_info)
212 bool bUseAnalyticalEwald, bForceAnalyticalEwald, bForceTabulatedEwald;
215 /* Benchmarking/development environment variables to force the use of
216 analytical or tabulated Ewald kernel. */
217 bForceAnalyticalEwald = (getenv("GMX_CUDA_NB_ANA_EWALD") != NULL);
218 bForceTabulatedEwald = (getenv("GMX_CUDA_NB_TAB_EWALD") != NULL);
220 if (bForceAnalyticalEwald && bForceTabulatedEwald)
222 gmx_incons("Both analytical and tabulated Ewald CUDA non-bonded kernels "
223 "requested through environment variables.");
226 /* By default, on SM 3.0 and later use analytical Ewald, on earlier tabulated. */
227 if ((dev_info->prop.major >= 3 || bForceAnalyticalEwald) && !bForceTabulatedEwald)
229 bUseAnalyticalEwald = true;
233 fprintf(debug, "Using analytical Ewald CUDA kernels\n");
238 bUseAnalyticalEwald = false;
242 fprintf(debug, "Using tabulated Ewald CUDA kernels\n");
246 /* Use twin cut-off kernels if requested by bTwinCut or the env. var.
247 forces it (use it for debugging/benchmarking only). */
248 if (!bTwinCut && (getenv("GMX_CUDA_NB_EWALD_TWINCUT") == NULL))
250 kernel_type = bUseAnalyticalEwald ? eelCuEWALD_ANA : eelCuEWALD_TAB;
254 kernel_type = bUseAnalyticalEwald ? eelCuEWALD_ANA_TWIN : eelCuEWALD_TAB_TWIN;
261 /*! Initializes the nonbonded parameter data structure. */
262 static void init_nbparam(cu_nbparam_t *nbp,
263 const interaction_const_t *ic,
264 const nbnxn_atomdata_t *nbat,
265 const cuda_dev_info_t *dev_info)
270 ntypes = nbat->ntype;
272 nbp->ewald_beta = ic->ewaldcoeff_q;
273 nbp->sh_ewald = ic->sh_ewald;
274 nbp->epsfac = ic->epsfac;
275 nbp->two_k_rf = 2.0 * ic->k_rf;
276 nbp->c_rf = ic->c_rf;
277 nbp->rvdw_sq = ic->rvdw * ic->rvdw;
278 nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
279 nbp->rlist_sq = ic->rlist * ic->rlist;
280 nbp->sh_invrc6 = ic->sh_invrc6;
282 if (ic->eeltype == eelCUT)
284 nbp->eeltype = eelCuCUT;
286 else if (EEL_RF(ic->eeltype))
288 nbp->eeltype = eelCuRF;
290 else if ((EEL_PME(ic->eeltype) || ic->eeltype == eelEWALD))
292 /* Initially rcoulomb == rvdw, so it's surely not twin cut-off. */
293 nbp->eeltype = pick_ewald_kernel_type(false, dev_info);
297 /* Shouldn't happen, as this is checked when choosing Verlet-scheme */
298 gmx_incons("The requested electrostatics type is not implemented in the CUDA GPU accelerated kernels!");
301 /* generate table for PME */
302 nbp->coulomb_tab = NULL;
303 if (nbp->eeltype == eelCuEWALD_TAB || nbp->eeltype == eelCuEWALD_TAB_TWIN)
305 init_ewald_coulomb_force_table(nbp, dev_info);
308 nnbfp = 2*ntypes*ntypes;
309 stat = cudaMalloc((void **)&nbp->nbfp, nnbfp*sizeof(*nbp->nbfp));
310 CU_RET_ERR(stat, "cudaMalloc failed on nbp->nbfp");
311 cu_copy_H2D(nbp->nbfp, nbat->nbfp, nnbfp*sizeof(*nbp->nbfp));
313 #ifdef TEXOBJ_SUPPORTED
314 /* Only device CC >= 3.0 (Kepler and later) support texture objects */
315 if (dev_info->prop.major >= 3)
318 memset(&rd, 0, sizeof(rd));
319 rd.resType = cudaResourceTypeLinear;
320 rd.res.linear.devPtr = nbp->nbfp;
321 rd.res.linear.desc.f = cudaChannelFormatKindFloat;
322 rd.res.linear.desc.x = 32;
323 rd.res.linear.sizeInBytes = nnbfp*sizeof(*nbp->nbfp);
326 memset(&td, 0, sizeof(td));
327 td.readMode = cudaReadModeElementType;
328 stat = cudaCreateTextureObject(&nbp->nbfp_texobj, &rd, &td, NULL);
329 CU_RET_ERR(stat, "cudaCreateTextureObject on nbfp_texobj failed");
334 cudaChannelFormatDesc cd = cudaCreateChannelDesc<float>();
335 stat = cudaBindTexture(NULL, &nbnxn_cuda_get_nbfp_texref(),
336 nbp->nbfp, &cd, nnbfp*sizeof(*nbp->nbfp));
337 CU_RET_ERR(stat, "cudaBindTexture on nbfp_texref failed");
341 /*! Re-generate the GPU Ewald force table, resets rlist, and update the
342 * electrostatic type switching to twin cut-off (or back) if needed. */
343 void nbnxn_cuda_pme_loadbal_update_param(nbnxn_cuda_ptr_t cu_nb,
344 const interaction_const_t *ic)
346 cu_nbparam_t *nbp = cu_nb->nbparam;
348 nbp->rlist_sq = ic->rlist * ic->rlist;
349 nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
350 nbp->ewald_beta = ic->ewaldcoeff_q;
352 nbp->eeltype = pick_ewald_kernel_type(ic->rcoulomb != ic->rvdw,
355 init_ewald_coulomb_force_table(cu_nb->nbparam, cu_nb->dev_info);
358 /*! Initializes the pair list data structure. */
359 static void init_plist(cu_plist_t *pl)
361 /* initialize to NULL pointers to data that is not allocated here and will
362 need reallocation in nbnxn_cuda_init_pairlist */
367 /* size -1 indicates that the respective array hasn't been initialized yet */
374 pl->excl_nalloc = -1;
375 pl->bDoPrune = false;
378 /*! Initializes the timer data structure. */
379 static void init_timers(cu_timers_t *t, bool bUseTwoStreams)
382 int eventflags = ( bUseCudaEventBlockingSync ? cudaEventBlockingSync : cudaEventDefault );
384 stat = cudaEventCreateWithFlags(&(t->start_atdat), eventflags);
385 CU_RET_ERR(stat, "cudaEventCreate on start_atdat failed");
386 stat = cudaEventCreateWithFlags(&(t->stop_atdat), eventflags);
387 CU_RET_ERR(stat, "cudaEventCreate on stop_atdat failed");
389 /* The non-local counters/stream (second in the array) are needed only with DD. */
390 for (int i = 0; i <= (bUseTwoStreams ? 1 : 0); i++)
392 stat = cudaEventCreateWithFlags(&(t->start_nb_k[i]), eventflags);
393 CU_RET_ERR(stat, "cudaEventCreate on start_nb_k failed");
394 stat = cudaEventCreateWithFlags(&(t->stop_nb_k[i]), eventflags);
395 CU_RET_ERR(stat, "cudaEventCreate on stop_nb_k failed");
398 stat = cudaEventCreateWithFlags(&(t->start_pl_h2d[i]), eventflags);
399 CU_RET_ERR(stat, "cudaEventCreate on start_pl_h2d failed");
400 stat = cudaEventCreateWithFlags(&(t->stop_pl_h2d[i]), eventflags);
401 CU_RET_ERR(stat, "cudaEventCreate on stop_pl_h2d failed");
403 stat = cudaEventCreateWithFlags(&(t->start_nb_h2d[i]), eventflags);
404 CU_RET_ERR(stat, "cudaEventCreate on start_nb_h2d failed");
405 stat = cudaEventCreateWithFlags(&(t->stop_nb_h2d[i]), eventflags);
406 CU_RET_ERR(stat, "cudaEventCreate on stop_nb_h2d failed");
408 stat = cudaEventCreateWithFlags(&(t->start_nb_d2h[i]), eventflags);
409 CU_RET_ERR(stat, "cudaEventCreate on start_nb_d2h failed");
410 stat = cudaEventCreateWithFlags(&(t->stop_nb_d2h[i]), eventflags);
411 CU_RET_ERR(stat, "cudaEventCreate on stop_nb_d2h failed");
415 /*! Initializes the timings data structure. */
416 static void init_timings(wallclock_gpu_t *t)
425 for (i = 0; i < 2; i++)
427 for (j = 0; j < 2; j++)
429 t->ktime[i][j].t = 0.0;
430 t->ktime[i][j].c = 0;
435 void nbnxn_cuda_init(FILE *fplog,
436 nbnxn_cuda_ptr_t *p_cu_nb,
437 const gmx_gpu_info_t *gpu_info,
438 const gmx_gpu_opt_t *gpu_opt,
440 gmx_bool bLocalAndNonlocal)
445 bool bStreamSync, bNoStreamSync, bTMPIAtomics, bX86, bOldDriver;
457 snew(nb->nbparam, 1);
458 snew(nb->plist[eintLocal], 1);
459 if (bLocalAndNonlocal)
461 snew(nb->plist[eintNonlocal], 1);
464 nb->bUseTwoStreams = bLocalAndNonlocal;
467 snew(nb->timings, 1);
470 pmalloc((void**)&nb->nbst.e_lj, sizeof(*nb->nbst.e_lj));
471 pmalloc((void**)&nb->nbst.e_el, sizeof(*nb->nbst.e_el));
472 pmalloc((void**)&nb->nbst.fshift, SHIFTS * sizeof(*nb->nbst.fshift));
474 init_plist(nb->plist[eintLocal]);
476 /* set device info, just point it to the right GPU among the detected ones */
477 nb->dev_info = &gpu_info->cuda_dev[get_gpu_device_id(gpu_info, gpu_opt, my_gpu_index)];
479 /* local/non-local GPU streams */
480 stat = cudaStreamCreate(&nb->stream[eintLocal]);
481 CU_RET_ERR(stat, "cudaStreamCreate on stream[eintLocal] failed");
482 if (nb->bUseTwoStreams)
484 init_plist(nb->plist[eintNonlocal]);
486 /* CUDA stream priority available in the CUDA RT 5.5 API.
487 * Note that the device we're running on does not have to support
488 * priorities, because we are querying the priority range which in this
489 * case will be a single value.
491 #if CUDA_VERSION >= 5500
493 int highest_priority;
494 stat = cudaDeviceGetStreamPriorityRange(NULL, &highest_priority);
495 CU_RET_ERR(stat, "cudaDeviceGetStreamPriorityRange failed");
497 stat = cudaStreamCreateWithPriority(&nb->stream[eintNonlocal],
500 CU_RET_ERR(stat, "cudaStreamCreateWithPriority on stream[eintNonlocal] failed");
503 stat = cudaStreamCreate(&nb->stream[eintNonlocal]);
504 CU_RET_ERR(stat, "cudaStreamCreate on stream[eintNonlocal] failed");
508 /* init events for sychronization (timing disabled for performance reasons!) */
509 stat = cudaEventCreateWithFlags(&nb->nonlocal_done, cudaEventDisableTiming);
510 CU_RET_ERR(stat, "cudaEventCreate on nonlocal_done failed");
511 stat = cudaEventCreateWithFlags(&nb->misc_ops_done, cudaEventDisableTiming);
512 CU_RET_ERR(stat, "cudaEventCreate on misc_ops_one failed");
514 /* On GPUs with ECC enabled, cudaStreamSynchronize shows a large overhead
515 * (which increases with shorter time/step) caused by a known CUDA driver bug.
516 * To work around the issue we'll use an (admittedly fragile) memory polling
517 * waiting to preserve performance. This requires support for atomic
518 * operations and only works on x86/x86_64.
519 * With polling wait event-timing also needs to be disabled.
521 * The overhead is greatly reduced in API v5.0 drivers and the improvement
522 * is independent of runtime version. Hence, with API v5.0 drivers and later
523 * we won't switch to polling.
525 * NOTE: Unfortunately, this is known to fail when GPUs are shared by (t)MPI,
526 * ranks so we will also disable it in that case.
529 bStreamSync = getenv("GMX_CUDA_STREAMSYNC") != NULL;
530 bNoStreamSync = getenv("GMX_NO_CUDA_STREAMSYNC") != NULL;
535 bTMPIAtomics = false;
538 #ifdef GMX_TARGET_X86
544 if (bStreamSync && bNoStreamSync)
546 gmx_fatal(FARGS, "Conflicting environment variables: both GMX_CUDA_STREAMSYNC and GMX_NO_CUDA_STREAMSYNC defined");
549 stat = cudaDriverGetVersion(&cuda_drv_ver);
550 CU_RET_ERR(stat, "cudaDriverGetVersion failed");
552 bOldDriver = (cuda_drv_ver < 5000);
554 if ((nb->dev_info->prop.ECCEnabled == 1) && bOldDriver)
556 /* Polling wait should be used instead of cudaStreamSynchronize only if:
557 * - ECC is ON & driver is old (checked above),
558 * - we're on x86/x86_64,
559 * - atomics are available, and
560 * - GPUs are not being shared.
562 bool bShouldUsePollSync = (bX86 && bTMPIAtomics &&
563 (gmx_count_gpu_dev_shared(gpu_opt) < 1));
567 nb->bUseStreamSync = true;
569 /* only warn if polling should be used */
570 if (bShouldUsePollSync)
573 "NOTE: Using a GPU with ECC enabled and CUDA driver API version <5.0, but\n"
574 " cudaStreamSynchronize waiting is forced by the GMX_CUDA_STREAMSYNC env. var.\n");
579 nb->bUseStreamSync = !bShouldUsePollSync;
581 if (bShouldUsePollSync)
584 "NOTE: Using a GPU with ECC enabled and CUDA driver API version <5.0, known to\n"
585 " cause performance loss. Switching to the alternative polling GPU wait.\n"
586 " If you encounter issues, switch back to standard GPU waiting by setting\n"
587 " the GMX_CUDA_STREAMSYNC environment variable.\n");
591 /* Tell the user that the ECC+old driver combination can be bad */
593 "NOTE: Using a GPU with ECC enabled and CUDA driver API version <5.0.\n"
594 " A known bug in this driver version can cause performance loss.\n"
595 " However, the polling wait workaround can not be used because\n%s\n"
596 " Consider updating the driver or turning ECC off.",
597 (bX86 && bTMPIAtomics) ?
598 " GPU(s) are being oversubscribed." :
599 " atomic operations are not supported by the platform/CPU+compiler.");
600 md_print_warn(fplog, sbuf);
608 nb->bUseStreamSync = false;
611 "NOTE: Polling wait for GPU synchronization requested by GMX_NO_CUDA_STREAMSYNC\n");
615 /* no/off ECC, cudaStreamSynchronize not turned off by env. var. */
616 nb->bUseStreamSync = true;
620 /* CUDA timing disabled as event timers don't work:
621 - with multiple streams = domain-decomposition;
622 - with the polling waiting hack (without cudaStreamSynchronize);
623 - when turned off by GMX_DISABLE_CUDA_TIMING.
625 nb->bDoTime = (!nb->bUseTwoStreams && nb->bUseStreamSync &&
626 (getenv("GMX_DISABLE_CUDA_TIMING") == NULL));
630 init_timers(nb->timers, nb->bUseTwoStreams);
631 init_timings(nb->timings);
634 /* set the kernel type for the current GPU */
635 /* pick L1 cache configuration */
636 nbnxn_cuda_set_cacheconfig(nb->dev_info);
642 fprintf(debug, "Initialized CUDA data structures.\n");
646 void nbnxn_cuda_init_const(nbnxn_cuda_ptr_t cu_nb,
647 const interaction_const_t *ic,
648 const nonbonded_verlet_group_t *nbv_group)
650 init_atomdata_first(cu_nb->atdat, nbv_group[0].nbat->ntype);
651 init_nbparam(cu_nb->nbparam, ic, nbv_group[0].nbat, cu_nb->dev_info);
653 /* clear energy and shift force outputs */
654 nbnxn_cuda_clear_e_fshift(cu_nb);
657 void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t cu_nb,
658 const nbnxn_pairlist_t *h_plist,
663 bool bDoTime = cu_nb->bDoTime;
664 cudaStream_t stream = cu_nb->stream[iloc];
665 cu_plist_t *d_plist = cu_nb->plist[iloc];
667 if (d_plist->na_c < 0)
669 d_plist->na_c = h_plist->na_ci;
673 if (d_plist->na_c != h_plist->na_ci)
675 sprintf(sbuf, "In cu_init_plist: the #atoms per cell has changed (from %d to %d)",
676 d_plist->na_c, h_plist->na_ci);
683 stat = cudaEventRecord(cu_nb->timers->start_pl_h2d[iloc], stream);
684 CU_RET_ERR(stat, "cudaEventRecord failed");
687 cu_realloc_buffered((void **)&d_plist->sci, h_plist->sci, sizeof(*d_plist->sci),
688 &d_plist->nsci, &d_plist->sci_nalloc,
692 cu_realloc_buffered((void **)&d_plist->cj4, h_plist->cj4, sizeof(*d_plist->cj4),
693 &d_plist->ncj4, &d_plist->cj4_nalloc,
697 cu_realloc_buffered((void **)&d_plist->excl, h_plist->excl, sizeof(*d_plist->excl),
698 &d_plist->nexcl, &d_plist->excl_nalloc,
704 stat = cudaEventRecord(cu_nb->timers->stop_pl_h2d[iloc], stream);
705 CU_RET_ERR(stat, "cudaEventRecord failed");
708 /* need to prune the pair list during the next step */
709 d_plist->bDoPrune = true;
712 void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t cu_nb,
713 const nbnxn_atomdata_t *nbatom)
715 cu_atomdata_t *adat = cu_nb->atdat;
716 cudaStream_t ls = cu_nb->stream[eintLocal];
718 /* only if we have a dynamic box */
719 if (nbatom->bDynamicBox || !adat->bShiftVecUploaded)
721 cu_copy_H2D_async(adat->shift_vec, nbatom->shift_vec,
722 SHIFTS * sizeof(*adat->shift_vec), ls);
723 adat->bShiftVecUploaded = true;
727 /*! Clears the first natoms_clear elements of the GPU nonbonded force output array. */
728 static void nbnxn_cuda_clear_f(nbnxn_cuda_ptr_t cu_nb, int natoms_clear)
731 cu_atomdata_t *adat = cu_nb->atdat;
732 cudaStream_t ls = cu_nb->stream[eintLocal];
734 stat = cudaMemsetAsync(adat->f, 0, natoms_clear * sizeof(*adat->f), ls);
735 CU_RET_ERR(stat, "cudaMemsetAsync on f falied");
738 /*! Clears nonbonded shift force output array and energy outputs on the GPU. */
739 static void nbnxn_cuda_clear_e_fshift(nbnxn_cuda_ptr_t cu_nb)
742 cu_atomdata_t *adat = cu_nb->atdat;
743 cudaStream_t ls = cu_nb->stream[eintLocal];
745 stat = cudaMemsetAsync(adat->fshift, 0, SHIFTS * sizeof(*adat->fshift), ls);
746 CU_RET_ERR(stat, "cudaMemsetAsync on fshift falied");
747 stat = cudaMemsetAsync(adat->e_lj, 0, sizeof(*adat->e_lj), ls);
748 CU_RET_ERR(stat, "cudaMemsetAsync on e_lj falied");
749 stat = cudaMemsetAsync(adat->e_el, 0, sizeof(*adat->e_el), ls);
750 CU_RET_ERR(stat, "cudaMemsetAsync on e_el falied");
753 void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t cu_nb, int flags)
755 nbnxn_cuda_clear_f(cu_nb, cu_nb->atdat->natoms);
756 /* clear shift force array and energies if the outputs were
757 used in the current step */
758 if (flags & GMX_FORCE_VIRIAL)
760 nbnxn_cuda_clear_e_fshift(cu_nb);
764 void nbnxn_cuda_init_atomdata(nbnxn_cuda_ptr_t cu_nb,
765 const nbnxn_atomdata_t *nbat)
770 bool bDoTime = cu_nb->bDoTime;
771 cu_timers_t *timers = cu_nb->timers;
772 cu_atomdata_t *d_atdat = cu_nb->atdat;
773 cudaStream_t ls = cu_nb->stream[eintLocal];
775 natoms = nbat->natoms;
780 /* time async copy */
781 stat = cudaEventRecord(timers->start_atdat, ls);
782 CU_RET_ERR(stat, "cudaEventRecord failed");
785 /* need to reallocate if we have to copy more atoms than the amount of space
786 available and only allocate if we haven't initialized yet, i.e d_atdat->natoms == -1 */
787 if (natoms > d_atdat->nalloc)
789 nalloc = over_alloc_small(natoms);
791 /* free up first if the arrays have already been initialized */
792 if (d_atdat->nalloc != -1)
794 cu_free_buffered(d_atdat->f, &d_atdat->natoms, &d_atdat->nalloc);
795 cu_free_buffered(d_atdat->xq);
796 cu_free_buffered(d_atdat->atom_types);
799 stat = cudaMalloc((void **)&d_atdat->f, nalloc*sizeof(*d_atdat->f));
800 CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->f");
801 stat = cudaMalloc((void **)&d_atdat->xq, nalloc*sizeof(*d_atdat->xq));
802 CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->xq");
804 stat = cudaMalloc((void **)&d_atdat->atom_types, nalloc*sizeof(*d_atdat->atom_types));
805 CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->atom_types");
807 d_atdat->nalloc = nalloc;
811 d_atdat->natoms = natoms;
812 d_atdat->natoms_local = nbat->natoms_local;
814 /* need to clear GPU f output if realloc happened */
817 nbnxn_cuda_clear_f(cu_nb, nalloc);
820 cu_copy_H2D_async(d_atdat->atom_types, nbat->type,
821 natoms*sizeof(*d_atdat->atom_types), ls);
825 stat = cudaEventRecord(timers->stop_atdat, ls);
826 CU_RET_ERR(stat, "cudaEventRecord failed");
830 void nbnxn_cuda_free(nbnxn_cuda_ptr_t cu_nb)
833 cu_atomdata_t *atdat;
834 cu_nbparam_t *nbparam;
835 cu_plist_t *plist, *plist_nl;
843 atdat = cu_nb->atdat;
844 nbparam = cu_nb->nbparam;
845 plist = cu_nb->plist[eintLocal];
846 plist_nl = cu_nb->plist[eintNonlocal];
847 timers = cu_nb->timers;
849 if (nbparam->eeltype == eelCuEWALD_TAB || nbparam->eeltype == eelCuEWALD_TAB_TWIN)
852 #ifdef TEXOBJ_SUPPORTED
853 /* Only device CC >= 3.0 (Kepler and later) support texture objects */
854 if (cu_nb->dev_info->prop.major >= 3)
856 stat = cudaDestroyTextureObject(nbparam->coulomb_tab_texobj);
857 CU_RET_ERR(stat, "cudaDestroyTextureObject on coulomb_tab_texobj failed");
862 stat = cudaUnbindTexture(nbnxn_cuda_get_coulomb_tab_texref());
863 CU_RET_ERR(stat, "cudaUnbindTexture on coulomb_tab_texref failed");
865 cu_free_buffered(nbparam->coulomb_tab, &nbparam->coulomb_tab_size);
868 stat = cudaEventDestroy(cu_nb->nonlocal_done);
869 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->nonlocal_done");
870 stat = cudaEventDestroy(cu_nb->misc_ops_done);
871 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->misc_ops_done");
875 stat = cudaEventDestroy(timers->start_atdat);
876 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_atdat");
877 stat = cudaEventDestroy(timers->stop_atdat);
878 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_atdat");
880 /* The non-local counters/stream (second in the array) are needed only with DD. */
881 for (int i = 0; i <= (cu_nb->bUseTwoStreams ? 1 : 0); i++)
883 stat = cudaEventDestroy(timers->start_nb_k[i]);
884 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_nb_k");
885 stat = cudaEventDestroy(timers->stop_nb_k[i]);
886 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_nb_k");
888 stat = cudaEventDestroy(timers->start_pl_h2d[i]);
889 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_pl_h2d");
890 stat = cudaEventDestroy(timers->stop_pl_h2d[i]);
891 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_pl_h2d");
893 stat = cudaStreamDestroy(cu_nb->stream[i]);
894 CU_RET_ERR(stat, "cudaStreamDestroy failed on stream");
896 stat = cudaEventDestroy(timers->start_nb_h2d[i]);
897 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_nb_h2d");
898 stat = cudaEventDestroy(timers->stop_nb_h2d[i]);
899 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_nb_h2d");
901 stat = cudaEventDestroy(timers->start_nb_d2h[i]);
902 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->start_nb_d2h");
903 stat = cudaEventDestroy(timers->stop_nb_d2h[i]);
904 CU_RET_ERR(stat, "cudaEventDestroy failed on timers->stop_nb_d2h");
908 #ifdef TEXOBJ_SUPPORTED
909 /* Only device CC >= 3.0 (Kepler and later) support texture objects */
910 if (cu_nb->dev_info->prop.major >= 3)
912 stat = cudaDestroyTextureObject(nbparam->nbfp_texobj);
913 CU_RET_ERR(stat, "cudaDestroyTextureObject on nbfp_texobj failed");
918 stat = cudaUnbindTexture(nbnxn_cuda_get_nbfp_texref());
919 CU_RET_ERR(stat, "cudaUnbindTexture on nbfp_texref failed");
921 cu_free_buffered(nbparam->nbfp);
923 stat = cudaFree(atdat->shift_vec);
924 CU_RET_ERR(stat, "cudaFree failed on atdat->shift_vec");
925 stat = cudaFree(atdat->fshift);
926 CU_RET_ERR(stat, "cudaFree failed on atdat->fshift");
928 stat = cudaFree(atdat->e_lj);
929 CU_RET_ERR(stat, "cudaFree failed on atdat->e_lj");
930 stat = cudaFree(atdat->e_el);
931 CU_RET_ERR(stat, "cudaFree failed on atdat->e_el");
933 cu_free_buffered(atdat->f, &atdat->natoms, &atdat->nalloc);
934 cu_free_buffered(atdat->xq);
935 cu_free_buffered(atdat->atom_types, &atdat->ntypes);
937 cu_free_buffered(plist->sci, &plist->nsci, &plist->sci_nalloc);
938 cu_free_buffered(plist->cj4, &plist->ncj4, &plist->cj4_nalloc);
939 cu_free_buffered(plist->excl, &plist->nexcl, &plist->excl_nalloc);
940 if (cu_nb->bUseTwoStreams)
942 cu_free_buffered(plist_nl->sci, &plist_nl->nsci, &plist_nl->sci_nalloc);
943 cu_free_buffered(plist_nl->cj4, &plist_nl->ncj4, &plist_nl->cj4_nalloc);
944 cu_free_buffered(plist_nl->excl, &plist_nl->nexcl, &plist->excl_nalloc);
950 if (cu_nb->bUseTwoStreams)
955 sfree(cu_nb->timings);
960 fprintf(debug, "Cleaned up CUDA data structures.\n");
964 void cu_synchstream_atdat(nbnxn_cuda_ptr_t cu_nb, int iloc)
967 cudaStream_t stream = cu_nb->stream[iloc];
969 stat = cudaStreamWaitEvent(stream, cu_nb->timers->stop_atdat, 0);
970 CU_RET_ERR(stat, "cudaStreamWaitEvent failed");
973 wallclock_gpu_t * nbnxn_cuda_get_timings(nbnxn_cuda_ptr_t cu_nb)
975 return (cu_nb != NULL && cu_nb->bDoTime) ? cu_nb->timings : NULL;
978 void nbnxn_cuda_reset_timings(nbnxn_cuda_ptr_t cu_nb)
982 init_timings(cu_nb->timings);
986 int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t cu_nb)
988 return cu_nb != NULL ?
989 gpu_min_ci_balanced_factor*cu_nb->dev_info->prop.multiProcessorCount : 0;
993 gmx_bool nbnxn_cuda_is_kernel_ewald_analytical(const nbnxn_cuda_ptr_t cu_nb)
995 return ((cu_nb->nbparam->eeltype == eelCuEWALD_ANA) ||
996 (cu_nb->nbparam->eeltype == eelCuEWALD_ANA_TWIN));