-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
+ * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2012, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
- *
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * GROMACS is free software; you can redistribute it and/or
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+ * To help us fund GROMACS development, we humbly ask that you cite
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "nbnxn_cuda_data_mgmt.h"
+
+#include "config.h"
-#include <stdlib.h>
-#include <stdio.h>
#include <assert.h>
+#include <stdarg.h>
+#include <stdio.h>
+#include <stdlib.h>
#include <cuda.h>
-#include "gmx_fatal.h"
-#include "smalloc.h"
-#include "tables.h"
-#include "typedefs.h"
-#include "types/nb_verlet.h"
-#include "types/interaction_const.h"
-#include "types/force_flags.h"
-#include "../nbnxn_consts.h"
-#include "gmx_detect_hardware.h"
+#include "gromacs/gmxlib/cuda_tools/cudautils.cuh"
+#include "gromacs/legacyheaders/gmx_detect_hardware.h"
+#include "gromacs/legacyheaders/gpu_utils.h"
+#include "gromacs/legacyheaders/pmalloc_cuda.h"
+#include "gromacs/legacyheaders/tables.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/enums.h"
+#include "gromacs/legacyheaders/types/force_flags.h"
+#include "gromacs/legacyheaders/types/interaction_const.h"
+#include "gromacs/mdlib/nb_verlet.h"
+#include "gromacs/mdlib/nbnxn_consts.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/utility/common.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
#include "nbnxn_cuda_types.h"
-#include "../../gmxlib/cuda_tools/cudautils.cuh"
-#include "nbnxn_cuda_data_mgmt.h"
-#include "pmalloc_cuda.h"
-#include "gpu_utils.h"
-
-#include "gromacs/utility/common.h"
static bool bUseCudaEventBlockingSync = false; /* makes the CPU thread block */
/* Functions from nbnxn_cuda.cu */
extern void nbnxn_cuda_set_cacheconfig(cuda_dev_info_t *devinfo);
-extern const struct texture<float, 1, cudaReadModeElementType>& nbnxn_cuda_get_nbfp_texref();
-extern const struct texture<float, 1, cudaReadModeElementType>& nbnxn_cuda_get_coulomb_tab_texref();
+extern const struct texture<float, 1, cudaReadModeElementType> &nbnxn_cuda_get_nbfp_texref();
+extern const struct texture<float, 1, cudaReadModeElementType> &nbnxn_cuda_get_nbfp_comb_texref();
+extern const struct texture<float, 1, cudaReadModeElementType> &nbnxn_cuda_get_coulomb_tab_texref();
/* We should actually be using md_print_warn in md_logging.c,
* but we can't include mpi.h in CUDA code.
const cuda_dev_info_t *dev_info)
{
float *ftmp, *coul_tab;
- int tabsize;
- double tabscale;
- cudaError_t stat;
+ int tabsize;
+ double tabscale;
+ cudaError_t stat;
tabsize = GPU_EWALD_COULOMB_FORCE_TABLE_SIZE;
/* Subtract 2 iso 1 to avoid access out of range due to rounding */
pmalloc((void**)&ftmp, tabsize*sizeof(*ftmp));
table_spline3_fill_ewald_lr(ftmp, NULL, NULL, tabsize,
- 1/tabscale, nbp->ewald_beta);
+ 1/tabscale, nbp->ewald_beta, v_q_ewald_lr);
/* If the table pointer == NULL the table is generated the first time =>
the array pointer will be saved to nbparam and the texture is bound.
cudaError_t stat;
ad->ntypes = ntypes;
- stat = cudaMalloc((void**)&ad->shift_vec, SHIFTS*sizeof(*ad->shift_vec));
+ stat = cudaMalloc((void**)&ad->shift_vec, SHIFTS*sizeof(*ad->shift_vec));
CU_RET_ERR(stat, "cudaMalloc failed on ad->shift_vec");
ad->bShiftVecUploaded = false;
return kernel_type;
}
+/*! Copies all parameters related to the cut-off from ic to nbp */
+static void set_cutoff_parameters(cu_nbparam_t *nbp,
+ const interaction_const_t *ic)
+{
+ nbp->ewald_beta = ic->ewaldcoeff_q;
+ nbp->sh_ewald = ic->sh_ewald;
+ nbp->epsfac = ic->epsfac;
+ nbp->two_k_rf = 2.0 * ic->k_rf;
+ nbp->c_rf = ic->c_rf;
+ nbp->rvdw_sq = ic->rvdw * ic->rvdw;
+ nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
+ nbp->rlist_sq = ic->rlist * ic->rlist;
+
+ nbp->sh_lj_ewald = ic->sh_lj_ewald;
+ nbp->ewaldcoeff_lj = ic->ewaldcoeff_lj;
+
+ nbp->rvdw_switch = ic->rvdw_switch;
+ nbp->dispersion_shift = ic->dispersion_shift;
+ nbp->repulsion_shift = ic->repulsion_shift;
+ nbp->vdw_switch = ic->vdw_switch;
+}
/*! Initializes the nonbonded parameter data structure. */
-static void init_nbparam(cu_nbparam_t *nbp,
+static void init_nbparam(cu_nbparam_t *nbp,
const interaction_const_t *ic,
- const nbnxn_atomdata_t *nbat,
- const cuda_dev_info_t *dev_info)
+ const nbnxn_atomdata_t *nbat,
+ const cuda_dev_info_t *dev_info)
{
cudaError_t stat;
- int ntypes, nnbfp;
+ int ntypes, nnbfp, nnbfp_comb;
ntypes = nbat->ntype;
- nbp->ewald_beta = ic->ewaldcoeff_q;
- nbp->sh_ewald = ic->sh_ewald;
- nbp->epsfac = ic->epsfac;
- nbp->two_k_rf = 2.0 * ic->k_rf;
- nbp->c_rf = ic->c_rf;
- nbp->rvdw_sq = ic->rvdw * ic->rvdw;
- nbp->rcoulomb_sq= ic->rcoulomb * ic->rcoulomb;
- nbp->rlist_sq = ic->rlist * ic->rlist;
- nbp->sh_invrc6 = ic->sh_invrc6;
+ set_cutoff_parameters(nbp, ic);
+
+ if (ic->vdwtype == evdwCUT)
+ {
+ switch (ic->vdw_modifier)
+ {
+ case eintmodNONE:
+ case eintmodPOTSHIFT:
+ nbp->vdwtype = evdwCuCUT;
+ break;
+ case eintmodFORCESWITCH:
+ nbp->vdwtype = evdwCuFSWITCH;
+ break;
+ case eintmodPOTSWITCH:
+ nbp->vdwtype = evdwCuPSWITCH;
+ break;
+ default:
+ gmx_incons("The requested VdW interaction modifier is not implemented in the CUDA GPU accelerated kernels!");
+ break;
+ }
+ }
+ else if (ic->vdwtype == evdwPME)
+ {
+ if (ic->ljpme_comb_rule == ljcrGEOM)
+ {
+ assert(nbat->comb_rule == ljcrGEOM);
+ nbp->vdwtype = evdwCuEWALDGEOM;
+ }
+ else
+ {
+ assert(nbat->comb_rule == ljcrLB);
+ nbp->vdwtype = evdwCuEWALDLB;
+ }
+ }
+ else
+ {
+ gmx_incons("The requested VdW type is not implemented in the CUDA GPU accelerated kernels!");
+ }
if (ic->eeltype == eelCUT)
{
{
nbp->eeltype = eelCuRF;
}
- else if ((EEL_PME(ic->eeltype) || ic->eeltype==eelEWALD))
+ else if ((EEL_PME(ic->eeltype) || ic->eeltype == eelEWALD))
{
/* Initially rcoulomb == rvdw, so it's surely not twin cut-off. */
nbp->eeltype = pick_ewald_kernel_type(false, dev_info);
init_ewald_coulomb_force_table(nbp, dev_info);
}
- nnbfp = 2*ntypes*ntypes;
- stat = cudaMalloc((void **)&nbp->nbfp, nnbfp*sizeof(*nbp->nbfp));
+ nnbfp = 2*ntypes*ntypes;
+ nnbfp_comb = 2*ntypes;
+
+ stat = cudaMalloc((void **)&nbp->nbfp, nnbfp*sizeof(*nbp->nbfp));
CU_RET_ERR(stat, "cudaMalloc failed on nbp->nbfp");
cu_copy_H2D(nbp->nbfp, nbat->nbfp, nnbfp*sizeof(*nbp->nbfp));
+
+ if (ic->vdwtype == evdwPME)
+ {
+ stat = cudaMalloc((void **)&nbp->nbfp_comb, nnbfp_comb*sizeof(*nbp->nbfp_comb));
+ CU_RET_ERR(stat, "cudaMalloc failed on nbp->nbfp_comb");
+ cu_copy_H2D(nbp->nbfp_comb, nbat->nbfp_comb, nnbfp_comb*sizeof(*nbp->nbfp_comb));
+ }
+
#ifdef TEXOBJ_SUPPORTED
- /* Only device CC >= 3.0 (Kepler and later) support texture objects */
- if (dev_info->prop.major >= 3)
+ /* Only device CC >= 3.0 (Kepler and later) support texture objects */
+ if (dev_info->prop.major >= 3)
+ {
+ cudaResourceDesc rd;
+ cudaTextureDesc td;
+
+ memset(&rd, 0, sizeof(rd));
+ rd.resType = cudaResourceTypeLinear;
+ rd.res.linear.devPtr = nbp->nbfp;
+ rd.res.linear.desc.f = cudaChannelFormatKindFloat;
+ rd.res.linear.desc.x = 32;
+ rd.res.linear.sizeInBytes = nnbfp*sizeof(*nbp->nbfp);
+
+ memset(&td, 0, sizeof(td));
+ td.readMode = cudaReadModeElementType;
+ stat = cudaCreateTextureObject(&nbp->nbfp_texobj, &rd, &td, NULL);
+ CU_RET_ERR(stat, "cudaCreateTextureObject on nbfp_texobj failed");
+
+ if (ic->vdwtype == evdwPME)
{
- cudaResourceDesc rd;
memset(&rd, 0, sizeof(rd));
rd.resType = cudaResourceTypeLinear;
- rd.res.linear.devPtr = nbp->nbfp;
+ rd.res.linear.devPtr = nbp->nbfp_comb;
rd.res.linear.desc.f = cudaChannelFormatKindFloat;
rd.res.linear.desc.x = 32;
- rd.res.linear.sizeInBytes = nnbfp*sizeof(*nbp->nbfp);
+ rd.res.linear.sizeInBytes = nnbfp_comb*sizeof(*nbp->nbfp_comb);
- cudaTextureDesc td;
memset(&td, 0, sizeof(td));
- td.readMode = cudaReadModeElementType;
- stat = cudaCreateTextureObject(&nbp->nbfp_texobj, &rd, &td, NULL);
- CU_RET_ERR(stat, "cudaCreateTextureObject on nbfp_texobj failed");
+ td.readMode = cudaReadModeElementType;
+ stat = cudaCreateTextureObject(&nbp->nbfp_comb_texobj, &rd, &td, NULL);
+ CU_RET_ERR(stat, "cudaCreateTextureObject on nbfp_comb_texobj failed");
}
- else
+ }
+ else
#endif
+ {
+ cudaChannelFormatDesc cd = cudaCreateChannelDesc<float>();
+ stat = cudaBindTexture(NULL, &nbnxn_cuda_get_nbfp_texref(),
+ nbp->nbfp, &cd, nnbfp*sizeof(*nbp->nbfp));
+ CU_RET_ERR(stat, "cudaBindTexture on nbfp_texref failed");
+
+ if (ic->vdwtype == evdwPME)
{
- cudaChannelFormatDesc cd = cudaCreateChannelDesc<float>();
- stat = cudaBindTexture(NULL, &nbnxn_cuda_get_nbfp_texref(),
- nbp->nbfp, &cd, nnbfp*sizeof(*nbp->nbfp));
- CU_RET_ERR(stat, "cudaBindTexture on nbfp_texref failed");
+ stat = cudaBindTexture(NULL, &nbnxn_cuda_get_nbfp_comb_texref(),
+ nbp->nbfp_comb, &cd, nnbfp_comb*sizeof(*nbp->nbfp_comb));
+ CU_RET_ERR(stat, "cudaBindTexture on nbfp_comb_texref failed");
}
+ }
}
/*! Re-generate the GPU Ewald force table, resets rlist, and update the
* electrostatic type switching to twin cut-off (or back) if needed. */
-void nbnxn_cuda_pme_loadbal_update_param(nbnxn_cuda_ptr_t cu_nb,
- const interaction_const_t *ic)
+void nbnxn_cuda_pme_loadbal_update_param(const nonbonded_verlet_t *nbv,
+ const interaction_const_t *ic)
{
- cu_nbparam_t *nbp = cu_nb->nbparam;
+ if (!nbv || nbv->grp[0].kernel_type != nbnxnk8x8x8_CUDA)
+ {
+ return;
+ }
+ nbnxn_cuda_ptr_t cu_nb = nbv->cu_nbv;
+ cu_nbparam_t *nbp = cu_nb->nbparam;
- nbp->rlist_sq = ic->rlist * ic->rlist;
- nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
- nbp->ewald_beta = ic->ewaldcoeff_q;
+ set_cutoff_parameters(nbp, ic);
nbp->eeltype = pick_ewald_kernel_type(ic->rcoulomb != ic->rvdw,
cu_nb->dev_info);
static void init_timers(cu_timers_t *t, bool bUseTwoStreams)
{
cudaError_t stat;
- int eventflags = ( bUseCudaEventBlockingSync ? cudaEventBlockingSync: cudaEventDefault );
+ int eventflags = ( bUseCudaEventBlockingSync ? cudaEventBlockingSync : cudaEventDefault );
stat = cudaEventCreateWithFlags(&(t->start_atdat), eventflags);
CU_RET_ERR(stat, "cudaEventCreate on start_atdat failed");
t->nb_h2d_t = 0.0;
t->nb_d2h_t = 0.0;
- t->nb_c = 0;
+ t->nb_c = 0;
t->pl_h2d_t = 0.0;
t->pl_h2d_c = 0;
for (i = 0; i < 2; i++)
{
- for(j = 0; j < 2; j++)
+ for (j = 0; j < 2; j++)
{
t->ktime[i][j].t = 0.0;
t->ktime[i][j].c = 0;
}
}
-void nbnxn_cuda_init(FILE *fplog,
- nbnxn_cuda_ptr_t *p_cu_nb,
+void nbnxn_cuda_init(FILE *fplog,
+ nbnxn_cuda_ptr_t *p_cu_nb,
const gmx_gpu_info_t *gpu_info,
- const gmx_gpu_opt_t *gpu_opt,
- int my_gpu_index,
- gmx_bool bLocalAndNonlocal)
+ const gmx_gpu_opt_t *gpu_opt,
+ int my_gpu_index,
+ gmx_bool bLocalAndNonlocal)
{
- cudaError_t stat;
+ cudaError_t stat;
nbnxn_cuda_ptr_t nb;
- char sbuf[STRLEN];
- bool bStreamSync, bNoStreamSync, bTMPIAtomics, bX86, bOldDriver;
- int cuda_drv_ver;
+ char sbuf[STRLEN];
+ bool bStreamSync, bNoStreamSync, bTMPIAtomics, bX86, bOldDriver;
+ int cuda_drv_ver;
assert(gpu_info);
- if (p_cu_nb == NULL) return;
+ if (p_cu_nb == NULL)
+ {
+ return;
+ }
snew(nb, 1);
snew(nb->atdat, 1);
* priorities, because we are querying the priority range which in this
* case will be a single value.
*/
-#if CUDA_VERSION >= 5500
+#if CUDA_VERSION >= 5050
{
int highest_priority;
stat = cudaDeviceGetStreamPriorityRange(NULL, &highest_priority);
* With polling wait event-timing also needs to be disabled.
*
* The overhead is greatly reduced in API v5.0 drivers and the improvement
- $ is independent of runtime version. Hence, with API v5.0 drivers and later
+ * is independent of runtime version. Hence, with API v5.0 drivers and later
* we won't switch to polling.
*
* NOTE: Unfortunately, this is known to fail when GPUs are shared by (t)MPI,
" However, the polling wait workaround can not be used because\n%s\n"
" Consider updating the driver or turning ECC off.",
(bX86 && bTMPIAtomics) ?
- " GPU(s) are being oversubscribed." :
- " atomic operations are not supported by the platform/CPU+compiler.");
+ " GPU(s) are being oversubscribed." :
+ " atomic operations are not supported by the platform/CPU+compiler.");
md_print_warn(fplog, sbuf);
}
}
nbnxn_cuda_clear_e_fshift(cu_nb);
}
-void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t cu_nb,
+void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t cu_nb,
const nbnxn_pairlist_t *h_plist,
- int iloc)
+ int iloc)
{
- char sbuf[STRLEN];
- cudaError_t stat;
- bool bDoTime = cu_nb->bDoTime;
- cudaStream_t stream = cu_nb->stream[iloc];
- cu_plist_t *d_plist = cu_nb->plist[iloc];
+ char sbuf[STRLEN];
+ cudaError_t stat;
+ bool bDoTime = cu_nb->bDoTime;
+ cudaStream_t stream = cu_nb->stream[iloc];
+ cu_plist_t *d_plist = cu_nb->plist[iloc];
if (d_plist->na_c < 0)
{
}
cu_realloc_buffered((void **)&d_plist->sci, h_plist->sci, sizeof(*d_plist->sci),
- &d_plist->nsci, &d_plist->sci_nalloc,
- h_plist->nsci,
- stream, true);
+ &d_plist->nsci, &d_plist->sci_nalloc,
+ h_plist->nsci,
+ stream, true);
cu_realloc_buffered((void **)&d_plist->cj4, h_plist->cj4, sizeof(*d_plist->cj4),
- &d_plist->ncj4, &d_plist->cj4_nalloc,
- h_plist->ncj4,
- stream, true);
+ &d_plist->ncj4, &d_plist->cj4_nalloc,
+ h_plist->ncj4,
+ stream, true);
cu_realloc_buffered((void **)&d_plist->excl, h_plist->excl, sizeof(*d_plist->excl),
- &d_plist->nexcl, &d_plist->excl_nalloc,
- h_plist->nexcl,
- stream, true);
+ &d_plist->nexcl, &d_plist->excl_nalloc,
+ h_plist->nexcl,
+ stream, true);
if (bDoTime)
{
d_plist->bDoPrune = true;
}
-void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t cu_nb,
+void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t cu_nb,
const nbnxn_atomdata_t *nbatom)
{
- cu_atomdata_t *adat = cu_nb->atdat;
- cudaStream_t ls = cu_nb->stream[eintLocal];
+ cu_atomdata_t *adat = cu_nb->atdat;
+ cudaStream_t ls = cu_nb->stream[eintLocal];
/* only if we have a dynamic box */
if (nbatom->bDynamicBox || !adat->bShiftVecUploaded)
{
- cu_copy_H2D_async(adat->shift_vec, nbatom->shift_vec,
+ cu_copy_H2D_async(adat->shift_vec, nbatom->shift_vec,
SHIFTS * sizeof(*adat->shift_vec), ls);
adat->bShiftVecUploaded = true;
}
/*! Clears the first natoms_clear elements of the GPU nonbonded force output array. */
static void nbnxn_cuda_clear_f(nbnxn_cuda_ptr_t cu_nb, int natoms_clear)
{
- cudaError_t stat;
- cu_atomdata_t *adat = cu_nb->atdat;
- cudaStream_t ls = cu_nb->stream[eintLocal];
+ cudaError_t stat;
+ cu_atomdata_t *adat = cu_nb->atdat;
+ cudaStream_t ls = cu_nb->stream[eintLocal];
stat = cudaMemsetAsync(adat->f, 0, natoms_clear * sizeof(*adat->f), ls);
CU_RET_ERR(stat, "cudaMemsetAsync on f falied");
/*! Clears nonbonded shift force output array and energy outputs on the GPU. */
static void nbnxn_cuda_clear_e_fshift(nbnxn_cuda_ptr_t cu_nb)
{
- cudaError_t stat;
- cu_atomdata_t *adat = cu_nb->atdat;
- cudaStream_t ls = cu_nb->stream[eintLocal];
+ cudaError_t stat;
+ cu_atomdata_t *adat = cu_nb->atdat;
+ cudaStream_t ls = cu_nb->stream[eintLocal];
stat = cudaMemsetAsync(adat->fshift, 0, SHIFTS * sizeof(*adat->fshift), ls);
CU_RET_ERR(stat, "cudaMemsetAsync on fshift falied");
void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t cu_nb, int flags)
{
nbnxn_cuda_clear_f(cu_nb, cu_nb->atdat->natoms);
- /* clear shift force array and energies if the outputs were
+ /* clear shift force array and energies if the outputs were
used in the current step */
if (flags & GMX_FORCE_VIRIAL)
{
}
}
-void nbnxn_cuda_init_atomdata(nbnxn_cuda_ptr_t cu_nb,
+void nbnxn_cuda_init_atomdata(nbnxn_cuda_ptr_t cu_nb,
const nbnxn_atomdata_t *nbat)
{
- cudaError_t stat;
- int nalloc, natoms;
- bool realloced;
- bool bDoTime = cu_nb->bDoTime;
- cu_timers_t *timers = cu_nb->timers;
- cu_atomdata_t *d_atdat = cu_nb->atdat;
- cudaStream_t ls = cu_nb->stream[eintLocal];
-
- natoms = nbat->natoms;
+ cudaError_t stat;
+ int nalloc, natoms;
+ bool realloced;
+ bool bDoTime = cu_nb->bDoTime;
+ cu_timers_t *timers = cu_nb->timers;
+ cu_atomdata_t *d_atdat = cu_nb->atdat;
+ cudaStream_t ls = cu_nb->stream[eintLocal];
+
+ natoms = nbat->natoms;
realloced = false;
if (bDoTime)
CU_RET_ERR(stat, "cudaMalloc failed on d_atdat->atom_types");
d_atdat->nalloc = nalloc;
- realloced = true;
+ realloced = true;
}
- d_atdat->natoms = natoms;
+ d_atdat->natoms = natoms;
d_atdat->natoms_local = nbat->natoms_local;
/* need to clear GPU f output if realloc happened */
void nbnxn_cuda_free(nbnxn_cuda_ptr_t cu_nb)
{
- cudaError_t stat;
+ cudaError_t stat;
cu_atomdata_t *atdat;
cu_nbparam_t *nbparam;
cu_plist_t *plist, *plist_nl;
cu_timers_t *timers;
- if (cu_nb == NULL) return;
+ if (cu_nb == NULL)
+ {
+ return;
+ }
atdat = cu_nb->atdat;
nbparam = cu_nb->nbparam;
}
cu_free_buffered(nbparam->nbfp);
+ if (nbparam->vdwtype == evdwCuEWALDGEOM || nbparam->vdwtype == evdwCuEWALDLB)
+ {
+#ifdef TEXOBJ_SUPPORTED
+ /* Only device CC >= 3.0 (Kepler and later) support texture objects */
+ if (cu_nb->dev_info->prop.major >= 3)
+ {
+ stat = cudaDestroyTextureObject(nbparam->nbfp_comb_texobj);
+ CU_RET_ERR(stat, "cudaDestroyTextureObject on nbfp_comb_texobj failed");
+ }
+ else
+#endif
+ {
+ stat = cudaUnbindTexture(nbnxn_cuda_get_nbfp_comb_texref());
+ CU_RET_ERR(stat, "cudaUnbindTexture on nbfp_comb_texref failed");
+ }
+ cu_free_buffered(nbparam->nbfp_comb);
+ }
+
stat = cudaFree(atdat->shift_vec);
CU_RET_ERR(stat, "cudaFree failed on atdat->shift_vec");
stat = cudaFree(atdat->fshift);
void cu_synchstream_atdat(nbnxn_cuda_ptr_t cu_nb, int iloc)
{
- cudaError_t stat;
+ cudaError_t stat;
cudaStream_t stream = cu_nb->stream[iloc];
stat = cudaStreamWaitEvent(stream, cu_nb->timers->stop_atdat, 0);
return (cu_nb != NULL && cu_nb->bDoTime) ? cu_nb->timings : NULL;
}
-void nbnxn_cuda_reset_timings(nbnxn_cuda_ptr_t cu_nb)
+void nbnxn_cuda_reset_timings(nonbonded_verlet_t* nbv)
{
- if (cu_nb->bDoTime)
+ if (nbv->cu_nbv && nbv->cu_nbv->bDoTime)
{
- init_timings(cu_nb->timings);
+ init_timings(nbv->cu_nbv->timings);
}
}
int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t cu_nb)
{
return cu_nb != NULL ?
- gpu_min_ci_balanced_factor*cu_nb->dev_info->prop.multiProcessorCount : 0;
+ gpu_min_ci_balanced_factor*cu_nb->dev_info->prop.multiProcessorCount : 0;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff