/* 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_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 */
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;
/*! 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;
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;
+ 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;
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);
}
nnbfp = 2*ntypes*ntypes;
- stat = cudaMalloc((void **)&nbp->nbfp, nnbfp*sizeof(*nbp->nbfp));
+ 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));
#ifdef TEXOBJ_SUPPORTED
- /* Only device CC >= 3.0 (Kepler and later) support texture objects */
- if (dev_info->prop.major >= 3)
- {
- cudaResourceDesc rd;
- 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);
-
- 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");
- }
- else
+ /* Only device CC >= 3.0 (Kepler and later) support texture objects */
+ if (dev_info->prop.major >= 3)
+ {
+ cudaResourceDesc rd;
+ 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);
+
+ 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");
+ }
+ 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");
- }
+ {
+ 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");
+ }
}
/*! 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,
+void nbnxn_cuda_pme_loadbal_update_param(nbnxn_cuda_ptr_t cu_nb,
const interaction_const_t *ic)
{
cu_nbparam_t *nbp = cu_nb->nbparam;
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);
* 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;
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);
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