}
}
-/*! Re-generate the GPU Ewald force table, resets rlist, and update the
- * electrostatic type switching to twin cut-off (or back) if needed. */
-void gpu_pme_loadbal_update_param(const nonbonded_verlet_t* nbv, const interaction_const_t* ic)
-{
- if (!nbv || !nbv->useGpu())
- {
- return;
- }
- NbnxmGpu* nb = nbv->gpu_nbv;
- NBParamGpu* nbp = nbv->gpu_nbv->nbparam;
-
- set_cutoff_parameters(nbp, ic, nbv->pairlistSets().params());
-
- nbp->eeltype = nbnxn_gpu_pick_ewald_kernel_type(*ic);
-
- GMX_RELEASE_ASSERT(ic->coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
- init_ewald_coulomb_force_table(*ic->coulombEwaldTables, nbp, *nb->deviceContext_);
-}
-
/*! Initializes simulation constant data. */
static void cuda_init_const(NbnxmGpu* nb,
const interaction_const_t* ic,
return nb;
}
-void gpu_init_pairlist(NbnxmGpu* nb, const NbnxnPairlistGpu* h_plist, const InteractionLocality iloc)
-{
- char sbuf[STRLEN];
- bool bDoTime = (nb->bDoTime && !h_plist->sci.empty());
- const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
- gpu_plist* d_plist = nb->plist[iloc];
-
- if (d_plist->na_c < 0)
- {
- d_plist->na_c = h_plist->na_ci;
- }
- else
- {
- if (d_plist->na_c != h_plist->na_ci)
- {
- sprintf(sbuf, "In init_plist: the #atoms per cell has changed (from %d to %d)",
- d_plist->na_c, h_plist->na_ci);
- gmx_incons(sbuf);
- }
- }
-
- gpu_timers_t::Interaction& iTimers = nb->timers->interaction[iloc];
-
- if (bDoTime)
- {
- iTimers.pl_h2d.openTimingRegion(deviceStream);
- iTimers.didPairlistH2D = true;
- }
-
- const DeviceContext& deviceContext = *nb->deviceContext_;
-
- reallocateDeviceBuffer(&d_plist->sci, h_plist->sci.size(), &d_plist->nsci, &d_plist->sci_nalloc,
- deviceContext);
- copyToDeviceBuffer(&d_plist->sci, h_plist->sci.data(), 0, h_plist->sci.size(), deviceStream,
- GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
-
- reallocateDeviceBuffer(&d_plist->cj4, h_plist->cj4.size(), &d_plist->ncj4, &d_plist->cj4_nalloc,
- deviceContext);
- copyToDeviceBuffer(&d_plist->cj4, h_plist->cj4.data(), 0, h_plist->cj4.size(), deviceStream,
- GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
-
- reallocateDeviceBuffer(&d_plist->imask, h_plist->cj4.size() * c_nbnxnGpuClusterpairSplit,
- &d_plist->nimask, &d_plist->imask_nalloc, deviceContext);
-
- reallocateDeviceBuffer(&d_plist->excl, h_plist->excl.size(), &d_plist->nexcl,
- &d_plist->excl_nalloc, deviceContext);
- copyToDeviceBuffer(&d_plist->excl, h_plist->excl.data(), 0, h_plist->excl.size(), deviceStream,
- GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
-
- if (bDoTime)
- {
- iTimers.pl_h2d.closeTimingRegion(deviceStream);
- }
-
- /* the next use of thist list we be the first one, so we need to prune */
- d_plist->haveFreshList = true;
-}
-
void gpu_upload_shiftvec(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom)
{
cu_atomdata_t* adat = nb->atdat;
}
}
-//! This function is documented in the header file
-gmx_wallclock_gpu_nbnxn_t* gpu_get_timings(NbnxmGpu* nb)
-{
- return (nb != nullptr && nb->bDoTime) ? nb->timings : nullptr;
-}
-
-void gpu_reset_timings(nonbonded_verlet_t* nbv)
-{
- if (nbv->gpu_nbv && nbv->gpu_nbv->bDoTime)
- {
- init_timings(nbv->gpu_nbv->timings);
- }
-}
-
int gpu_min_ci_balanced(NbnxmGpu* nb)
{
return nb != nullptr ? gpu_min_ci_balanced_factor * nb->deviceContext_->deviceInfo().prop.multiProcessorCount
: 0;
}
-gmx_bool gpu_is_kernel_ewald_analytical(const NbnxmGpu* nb)
-{
- return ((nb->nbparam->eeltype == eelTypeEWALD_ANA) || (nb->nbparam->eeltype == eelTypeEWALD_ANA_TWIN));
-}
-
void* gpu_get_xq(NbnxmGpu* nb)
{
assert(nb);
/** Returns if analytical Ewald GPU kernels are used. */
GPU_FUNC_QUALIFIER
-gmx_bool gpu_is_kernel_ewald_analytical(const NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(FALSE);
+bool gpu_is_kernel_ewald_analytical(const NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(FALSE);
/** Returns an opaque pointer to the GPU command stream
* Note: CUDA only.
#include "kernel_common.h"
#include "nbnxm_gpu.h"
+#include "nbnxm_gpu_data_mgmt.h"
#include "nbnxm_simd.h"
#include "pairlistset.h"
#include "pairlistsets.h"
#include "nbnxm_gpu_data_mgmt.h"
+#include "gromacs/nbnxm/gpu_data_mgmt.h"
#include "gromacs/timing/gpu_timing.h"
+#include "gromacs/utility/cstringutil.h"
#include "nbnxm_gpu.h"
+#include "pairlistsets.h"
namespace Nbnxm
{
nbp->vdw_switch = ic->vdw_switch;
}
+void gpu_pme_loadbal_update_param(const nonbonded_verlet_t* nbv, const interaction_const_t* ic)
+{
+ if (!nbv || !nbv->useGpu())
+ {
+ return;
+ }
+ NbnxmGpu* nb = nbv->gpu_nbv;
+ NBParamGpu* nbp = nb->nbparam;
+
+ set_cutoff_parameters(nbp, ic, nbv->pairlistSets().params());
+
+ nbp->eeltype = nbnxn_gpu_pick_ewald_kernel_type(*ic);
+
+ GMX_RELEASE_ASSERT(ic->coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
+ init_ewald_coulomb_force_table(*ic->coulombEwaldTables, nbp, *nb->deviceContext_);
+}
+
void init_plist(gpu_plist* pl)
{
/* initialize to nullptr pointers to data that is not allocated here and will
t->dynamicPruneTime.t = 0.0;
}
+//! This function is documented in the header file
+void gpu_init_pairlist(NbnxmGpu* nb, const NbnxnPairlistGpu* h_plist, const InteractionLocality iloc)
+{
+ char sbuf[STRLEN];
+ // Timing accumulation should happen only if there was work to do
+ // because getLastRangeTime() gets skipped with empty lists later
+ // which leads to the counter not being reset.
+ bool bDoTime = (nb->bDoTime && !h_plist->sci.empty());
+ const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
+ gpu_plist* d_plist = nb->plist[iloc];
+
+ if (d_plist->na_c < 0)
+ {
+ d_plist->na_c = h_plist->na_ci;
+ }
+ else
+ {
+ if (d_plist->na_c != h_plist->na_ci)
+ {
+ sprintf(sbuf, "In init_plist: the #atoms per cell has changed (from %d to %d)",
+ d_plist->na_c, h_plist->na_ci);
+ gmx_incons(sbuf);
+ }
+ }
+
+ gpu_timers_t::Interaction& iTimers = nb->timers->interaction[iloc];
+
+ if (bDoTime)
+ {
+ iTimers.pl_h2d.openTimingRegion(deviceStream);
+ iTimers.didPairlistH2D = true;
+ }
+
+ // TODO most of this function is same in CUDA and OpenCL, move into the header
+ const DeviceContext& deviceContext = *nb->deviceContext_;
+
+ reallocateDeviceBuffer(&d_plist->sci, h_plist->sci.size(), &d_plist->nsci, &d_plist->sci_nalloc,
+ deviceContext);
+ copyToDeviceBuffer(&d_plist->sci, h_plist->sci.data(), 0, h_plist->sci.size(), deviceStream,
+ GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
+
+ reallocateDeviceBuffer(&d_plist->cj4, h_plist->cj4.size(), &d_plist->ncj4, &d_plist->cj4_nalloc,
+ deviceContext);
+ copyToDeviceBuffer(&d_plist->cj4, h_plist->cj4.data(), 0, h_plist->cj4.size(), deviceStream,
+ GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
+
+ reallocateDeviceBuffer(&d_plist->imask, h_plist->cj4.size() * c_nbnxnGpuClusterpairSplit,
+ &d_plist->nimask, &d_plist->imask_nalloc, deviceContext);
+
+ reallocateDeviceBuffer(&d_plist->excl, h_plist->excl.size(), &d_plist->nexcl,
+ &d_plist->excl_nalloc, deviceContext);
+ copyToDeviceBuffer(&d_plist->excl, h_plist->excl.data(), 0, h_plist->excl.size(), deviceStream,
+ GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
+
+ if (bDoTime)
+ {
+ iTimers.pl_h2d.closeTimingRegion(deviceStream);
+ }
+
+ /* need to prune the pair list during the next step */
+ d_plist->haveFreshList = true;
+}
+
+//! This function is documented in the header file
+gmx_wallclock_gpu_nbnxn_t* gpu_get_timings(NbnxmGpu* nb)
+{
+ return (nb != nullptr && nb->bDoTime) ? nb->timings : nullptr;
+}
+
+//! This function is documented in the header file
+void gpu_reset_timings(nonbonded_verlet_t* nbv)
+{
+ if (nbv->gpu_nbv && nbv->gpu_nbv->bDoTime)
+ {
+ init_timings(nbv->gpu_nbv->timings);
+ }
+}
+
+bool gpu_is_kernel_ewald_analytical(const NbnxmGpu* nb)
+{
+ return ((nb->nbparam->eeltype == eelTypeEWALD_ANA) || (nb->nbparam->eeltype == eelTypeEWALD_ANA_TWIN));
+}
+
} // namespace Nbnxm
struct NBParamGpu;
struct PairlistParams;
+namespace gmx
+{
+enum class InteractionLocality;
+}
+
namespace Nbnxm
{
}
}
-//! This function is documented in the header file
-void gpu_pme_loadbal_update_param(const nonbonded_verlet_t* nbv, const interaction_const_t* ic)
-{
- if (!nbv || !nbv->useGpu())
- {
- return;
- }
- NbnxmGpu* nb = nbv->gpu_nbv;
- NBParamGpu* nbp = nb->nbparam;
-
- set_cutoff_parameters(nbp, ic, nbv->pairlistSets().params());
-
- nbp->eeltype = nbnxn_gpu_pick_ewald_kernel_type(*ic);
-
- GMX_RELEASE_ASSERT(ic->coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
- init_ewald_coulomb_force_table(*ic->coulombEwaldTables, nbp, *nb->deviceContext_);
-}
-
/*! \brief Initializes the OpenCL kernel pointers of the nbnxn_ocl_ptr_t input data structure. */
static cl_kernel nbnxn_gpu_create_kernel(NbnxmGpu* nb, const char* kernel_name)
{
GMX_ASSERT(cl_error == CL_SUCCESS, ("clFlush failed: " + ocl_get_error_string(cl_error)).c_str());
}
-//! This function is documented in the header file
-void gpu_init_pairlist(NbnxmGpu* nb, const NbnxnPairlistGpu* h_plist, const InteractionLocality iloc)
-{
- char sbuf[STRLEN];
- // Timing accumulation should happen only if there was work to do
- // because getLastRangeTime() gets skipped with empty lists later
- // which leads to the counter not being reset.
- bool bDoTime = (nb->bDoTime && !h_plist->sci.empty());
- const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
- gpu_plist* d_plist = nb->plist[iloc];
-
- if (d_plist->na_c < 0)
- {
- d_plist->na_c = h_plist->na_ci;
- }
- else
- {
- if (d_plist->na_c != h_plist->na_ci)
- {
- sprintf(sbuf, "In init_plist: the #atoms per cell has changed (from %d to %d)",
- d_plist->na_c, h_plist->na_ci);
- gmx_incons(sbuf);
- }
- }
-
- gpu_timers_t::Interaction& iTimers = nb->timers->interaction[iloc];
-
- if (bDoTime)
- {
- iTimers.pl_h2d.openTimingRegion(deviceStream);
- iTimers.didPairlistH2D = true;
- }
-
- // TODO most of this function is same in CUDA and OpenCL, move into the header
- const DeviceContext& deviceContext = *nb->deviceContext_;
-
- reallocateDeviceBuffer(&d_plist->sci, h_plist->sci.size(), &d_plist->nsci, &d_plist->sci_nalloc,
- deviceContext);
- copyToDeviceBuffer(&d_plist->sci, h_plist->sci.data(), 0, h_plist->sci.size(), deviceStream,
- GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
-
- reallocateDeviceBuffer(&d_plist->cj4, h_plist->cj4.size(), &d_plist->ncj4, &d_plist->cj4_nalloc,
- deviceContext);
- copyToDeviceBuffer(&d_plist->cj4, h_plist->cj4.data(), 0, h_plist->cj4.size(), deviceStream,
- GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
-
- reallocateDeviceBuffer(&d_plist->imask, h_plist->cj4.size() * c_nbnxnGpuClusterpairSplit,
- &d_plist->nimask, &d_plist->imask_nalloc, deviceContext);
-
- reallocateDeviceBuffer(&d_plist->excl, h_plist->excl.size(), &d_plist->nexcl,
- &d_plist->excl_nalloc, deviceContext);
- copyToDeviceBuffer(&d_plist->excl, h_plist->excl.data(), 0, h_plist->excl.size(), deviceStream,
- GpuApiCallBehavior::Async, bDoTime ? iTimers.pl_h2d.fetchNextEvent() : nullptr);
-
- if (bDoTime)
- {
- iTimers.pl_h2d.closeTimingRegion(deviceStream);
- }
-
- /* need to prune the pair list during the next step */
- d_plist->haveFreshList = true;
-}
-
//! This function is documented in the header file
void gpu_upload_shiftvec(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom)
{
}
}
-//! This function is documented in the header file
-gmx_wallclock_gpu_nbnxn_t* gpu_get_timings(NbnxmGpu* nb)
-{
- return (nb != nullptr && nb->bDoTime) ? nb->timings : nullptr;
-}
-
-//! This function is documented in the header file
-void gpu_reset_timings(nonbonded_verlet_t* nbv)
-{
- if (nbv->gpu_nbv && nbv->gpu_nbv->bDoTime)
- {
- init_timings(nbv->gpu_nbv->timings);
- }
-}
-
//! This function is documented in the header file
int gpu_min_ci_balanced(NbnxmGpu* nb)
{
return nb != nullptr ? gpu_min_ci_balanced_factor * nb->deviceContext_->deviceInfo().compute_units : 0;
}
-//! This function is documented in the header file
-gmx_bool gpu_is_kernel_ewald_analytical(const NbnxmGpu* nb)
-{
- return ((nb->nbparam->eeltype == eelTypeEWALD_ANA) || (nb->nbparam->eeltype == eelTypeEWALD_ANA_TWIN));
-}
-
} // namespace Nbnxm
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff