* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team.
- * Copyright (c) 2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2017,2018,2019,2020,2021, 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.
# include <limits>
#endif
-#include "thread_mpi/atomic.h"
-
#include "gromacs/gpu_utils/device_context.h"
#include "gromacs/gpu_utils/gputraits_ocl.h"
#include "gromacs/gpu_utils/oclutils.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/nbnxm/nbnxm_gpu.h"
#include "gromacs/nbnxm/pairlist.h"
-#include "gromacs/pbcutil/ishift.h"
#include "gromacs/timing/gpu_timing.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
"Watch out, the input system is too large to simulate!\n"
"The number of nonbonded work units (=number of super-clusters) exceeds the"
"device capabilities. Global work size limit exceeded (%zu > %zu)!",
- global_work_size[i], device_limit);
+ global_work_size[i],
+ device_limit);
}
}
}
/*! \brief Force-only kernel function names. */
static const char* nb_kfunc_noener_noprune_ptr[c_numElecTypes][c_numVdwTypes] = {
- { "nbnxn_kernel_ElecCut_VdwLJ_F_opencl", "nbnxn_kernel_ElecCut_VdwLJCombGeom_F_opencl",
- "nbnxn_kernel_ElecCut_VdwLJCombLB_F_opencl", "nbnxn_kernel_ElecCut_VdwLJFsw_F_opencl",
- "nbnxn_kernel_ElecCut_VdwLJPsw_F_opencl", "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_opencl",
+ { "nbnxn_kernel_ElecCut_VdwLJ_F_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJCombGeom_F_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJCombLB_F_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJFsw_F_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJPsw_F_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_opencl",
"nbnxn_kernel_ElecCut_VdwLJEwCombLB_F_opencl" },
- { "nbnxn_kernel_ElecRF_VdwLJ_F_opencl", "nbnxn_kernel_ElecRF_VdwLJCombGeom_F_opencl",
- "nbnxn_kernel_ElecRF_VdwLJCombLB_F_opencl", "nbnxn_kernel_ElecRF_VdwLJFsw_F_opencl",
- "nbnxn_kernel_ElecRF_VdwLJPsw_F_opencl", "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_opencl",
+ { "nbnxn_kernel_ElecRF_VdwLJ_F_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJCombGeom_F_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJCombLB_F_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJFsw_F_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJPsw_F_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_opencl",
"nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_opencl" },
- { "nbnxn_kernel_ElecEwQSTab_VdwLJ_F_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_F_opencl",
- "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_opencl",
+ { "nbnxn_kernel_ElecEwQSTab_VdwLJ_F_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_F_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_opencl",
"nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_opencl",
"nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_opencl",
"nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_opencl" },
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_F_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_F_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_F_opencl" },
- { "nbnxn_kernel_ElecEw_VdwLJ_F_opencl", "nbnxn_kernel_ElecEw_VdwLJCombGeom_F_opencl",
- "nbnxn_kernel_ElecEw_VdwLJCombLB_F_opencl", "nbnxn_kernel_ElecEw_VdwLJFsw_F_opencl",
- "nbnxn_kernel_ElecEw_VdwLJPsw_F_opencl", "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_opencl",
+ { "nbnxn_kernel_ElecEw_VdwLJ_F_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJCombGeom_F_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJCombLB_F_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJFsw_F_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJPsw_F_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_opencl",
"nbnxn_kernel_ElecEw_VdwLJEwCombLB_F_opencl" },
{ "nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_opencl",
"nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_opencl",
"nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_opencl",
- "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_opencl",
"nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_opencl",
"nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_opencl" }
};
/*! \brief Force + energy kernel function pointers. */
static const char* nb_kfunc_ener_noprune_ptr[c_numElecTypes][c_numVdwTypes] = {
- { "nbnxn_kernel_ElecCut_VdwLJ_VF_opencl", "nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_opencl",
- "nbnxn_kernel_ElecCut_VdwLJCombLB_VF_opencl", "nbnxn_kernel_ElecCut_VdwLJFsw_VF_opencl",
- "nbnxn_kernel_ElecCut_VdwLJPsw_VF_opencl", "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_opencl",
+ { "nbnxn_kernel_ElecCut_VdwLJ_VF_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJCombLB_VF_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJFsw_VF_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJPsw_VF_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_opencl",
"nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_opencl" },
- { "nbnxn_kernel_ElecRF_VdwLJ_VF_opencl", "nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_opencl",
- "nbnxn_kernel_ElecRF_VdwLJCombLB_VF_opencl", "nbnxn_kernel_ElecRF_VdwLJFsw_VF_opencl",
- "nbnxn_kernel_ElecRF_VdwLJPsw_VF_opencl", "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_opencl",
+ { "nbnxn_kernel_ElecRF_VdwLJ_VF_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJCombLB_VF_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJFsw_VF_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJPsw_VF_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_opencl",
"nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_opencl" },
- { "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_opencl",
+ { "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_opencl",
"nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_opencl",
- "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_opencl",
"nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_opencl",
"nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_opencl" },
{ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_VF_opencl" },
- { "nbnxn_kernel_ElecEw_VdwLJ_VF_opencl", "nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_opencl",
- "nbnxn_kernel_ElecEw_VdwLJCombLB_VF_opencl", "nbnxn_kernel_ElecEw_VdwLJFsw_VF_opencl",
- "nbnxn_kernel_ElecEw_VdwLJPsw_VF_opencl", "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_opencl",
+ { "nbnxn_kernel_ElecEw_VdwLJ_VF_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJCombLB_VF_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJFsw_VF_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJPsw_VF_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_opencl",
"nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_opencl" },
{ "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_opencl",
"nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_opencl",
{ "nbnxn_kernel_ElecCut_VdwLJ_F_prune_opencl",
"nbnxn_kernel_ElecCut_VdwLJCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecCut_VdwLJCombLB_F_prune_opencl",
- "nbnxn_kernel_ElecCut_VdwLJFsw_F_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJPsw_F_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJFsw_F_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJPsw_F_prune_opencl",
"nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecCut_VdwLJEwCombLB_F_prune_opencl" },
- { "nbnxn_kernel_ElecRF_VdwLJ_F_prune_opencl", "nbnxn_kernel_ElecRF_VdwLJCombGeom_F_prune_opencl",
+ { "nbnxn_kernel_ElecRF_VdwLJ_F_prune_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJCombLB_F_prune_opencl",
- "nbnxn_kernel_ElecRF_VdwLJFsw_F_prune_opencl", "nbnxn_kernel_ElecRF_VdwLJPsw_F_prune_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJFsw_F_prune_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJPsw_F_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_prune_opencl" },
{ "nbnxn_kernel_ElecEwQSTab_VdwLJ_F_prune_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_F_prune_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_F_prune_opencl" },
- { "nbnxn_kernel_ElecEw_VdwLJ_F_prune_opencl", "nbnxn_kernel_ElecEw_VdwLJCombGeom_F_prune_opencl",
+ { "nbnxn_kernel_ElecEw_VdwLJ_F_prune_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJCombLB_F_prune_opencl",
- "nbnxn_kernel_ElecEw_VdwLJFsw_F_prune_opencl", "nbnxn_kernel_ElecEw_VdwLJPsw_F_prune_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJFsw_F_prune_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJPsw_F_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJEwCombLB_F_prune_opencl" },
{ "nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_prune_opencl",
{ "nbnxn_kernel_ElecRF_VdwLJ_VF_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJCombLB_VF_prune_opencl",
- "nbnxn_kernel_ElecRF_VdwLJFsw_VF_prune_opencl", "nbnxn_kernel_ElecRF_VdwLJPsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJFsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJPsw_VF_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_prune_opencl",
"nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_prune_opencl" },
{ "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_prune_opencl",
{ "nbnxn_kernel_ElecEw_VdwLJ_VF_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJCombLB_VF_prune_opencl",
- "nbnxn_kernel_ElecEw_VdwLJFsw_VF_prune_opencl", "nbnxn_kernel_ElecEw_VdwLJPsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJFsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJPsw_VF_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_prune_opencl",
"nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_prune_opencl" },
{ "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_prune_opencl",
if (nullptr == kernel_ptr[0])
{
*kernel_ptr = clCreateKernel(nb->dev_rundata->program, kernel_name_to_run, &cl_error);
- GMX_ASSERT(cl_error == CL_SUCCESS, ("clCreateKernel failed: " + ocl_get_error_string(cl_error)
- + " for kernel named " + kernel_name_to_run)
- .c_str());
+ GMX_ASSERT(cl_error == CL_SUCCESS,
+ ("clCreateKernel failed: " + ocl_get_error_string(cl_error)
+ + " for kernel named " + kernel_name_to_run)
+ .c_str());
}
return *kernel_ptr;
nbparams_params->vdw_switch = nbp->vdw_switch;
}
-/*! \brief Enqueues a wait for event completion.
- *
- * Then it releases the event and sets it to 0.
- * Don't use this function when more than one wait will be issued for the event.
- * Equivalent to Cuda Stream Sync. */
-static void sync_ocl_event(cl_command_queue stream, cl_event* ocl_event)
-{
- cl_int gmx_unused cl_error;
-
- /* Enqueue wait */
- cl_error = clEnqueueBarrierWithWaitList(stream, 1, ocl_event, nullptr);
- GMX_RELEASE_ASSERT(CL_SUCCESS == cl_error, ocl_get_error_string(cl_error).c_str());
-
- /* Release event and reset it to 0. It is ok to release it as enqueuewaitforevents performs implicit retain for events. */
- cl_error = clReleaseEvent(*ocl_event);
- GMX_ASSERT(cl_error == CL_SUCCESS,
- ("clReleaseEvent failed: " + ocl_get_error_string(cl_error)).c_str());
- *ocl_event = nullptr;
-}
-
-/*! \brief Launch asynchronously the xq buffer host to device copy. */
-void gpu_copy_xq_to_gpu(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom, const AtomLocality atomLocality)
-{
- GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
-
- const InteractionLocality iloc = gpuAtomToInteractionLocality(atomLocality);
-
- /* local/nonlocal offset and length used for xq and f */
- int adat_begin, adat_len;
-
- cl_atomdata_t* adat = nb->atdat;
- gpu_plist* plist = nb->plist[iloc];
- cl_timers_t* t = nb->timers;
- const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
-
- bool bDoTime = nb->bDoTime;
-
- /* Don't launch the non-local H2D copy if there is no dependent
- work to do: neither non-local nor other (e.g. bonded) work
- to do that has as input the nbnxn coordinates.
- Doing the same for the local kernel is more complicated, since the
- local part of the force array also depends on the non-local kernel.
- So to avoid complicating the code and to reduce the risk of bugs,
- we always call the local local x+q copy (and the rest of the local
- work in nbnxn_gpu_launch_kernel().
- */
- if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
- {
- plist->haveFreshList = false;
-
- return;
- }
-
- /* calculate the atom data index range based on locality */
- if (atomLocality == AtomLocality::Local)
- {
- adat_begin = 0;
- adat_len = adat->natoms_local;
- }
- else
- {
- adat_begin = adat->natoms_local;
- adat_len = adat->natoms - adat->natoms_local;
- }
-
- /* beginning of timed HtoD section */
- if (bDoTime)
- {
- t->xf[atomLocality].nb_h2d.openTimingRegion(deviceStream);
- }
-
- /* HtoD x, q */
- GMX_ASSERT(sizeof(float) == sizeof(*nbatom->x().data()),
- "The size of the xyzq buffer element should be equal to the size of float4.");
- copyToDeviceBuffer(&adat->xq, nbatom->x().data() + adat_begin * 4, adat_begin * 4, adat_len * 4,
- deviceStream, GpuApiCallBehavior::Async,
- bDoTime ? t->xf[atomLocality].nb_h2d.fetchNextEvent() : nullptr);
-
- if (bDoTime)
- {
- t->xf[atomLocality].nb_h2d.closeTimingRegion(deviceStream);
- }
-
- /* When we get here all misc operations issues in the local stream as well as
- the local xq H2D are done,
- so we record that in the local stream and wait for it in the nonlocal one. */
- if (nb->bUseTwoStreams)
- {
- if (iloc == InteractionLocality::Local)
- {
- cl_int gmx_used_in_debug cl_error = clEnqueueMarkerWithWaitList(
- deviceStream.stream(), 0, nullptr, &(nb->misc_ops_and_local_H2D_done));
- GMX_ASSERT(cl_error == CL_SUCCESS,
- ("clEnqueueMarkerWithWaitList failed: " + ocl_get_error_string(cl_error)).c_str());
-
- /* Based on the v1.2 section 5.13 of the OpenCL spec, a flush is needed
- * in the local stream in order to be able to sync with the above event
- * from the non-local stream.
- */
- cl_error = clFlush(deviceStream.stream());
- GMX_ASSERT(cl_error == CL_SUCCESS,
- ("clFlush failed: " + ocl_get_error_string(cl_error)).c_str());
- }
- else
- {
- sync_ocl_event(deviceStream.stream(), &(nb->misc_ops_and_local_H2D_done));
- }
- }
-}
-
-
/*! \brief Launch GPU kernel
As we execute nonbonded workload in separate queues, before launching
*/
void gpu_launch_kernel(NbnxmGpu* nb, const gmx::StepWorkload& stepWork, const Nbnxm::InteractionLocality iloc)
{
- cl_atomdata_t* adat = nb->atdat;
+ NBAtomDataGpu* adat = nb->atdat;
NBParamGpu* nbp = nb->nbparam;
gpu_plist* plist = nb->plist[iloc];
- cl_timers_t* t = nb->timers;
+ Nbnxm::GpuTimers* timers = nb->timers;
const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
bool bDoTime = nb->bDoTime;
/* beginning of timed nonbonded calculation section */
if (bDoTime)
{
- t->interaction[iloc].nb_k.openTimingRegion(deviceStream);
+ timers->interaction[iloc].nb_k.openTimingRegion(deviceStream);
}
/* kernel launch config */
fprintf(debug,
"Non-bonded GPU launch configuration:\n\tLocal work size: %zux%zux%zu\n\t"
"Global work size : %zux%zu\n\t#Super-clusters/clusters: %d/%d (%d)\n",
- config.blockSize[0], config.blockSize[1], config.blockSize[2],
- config.blockSize[0] * config.gridSize[0], config.blockSize[1] * config.gridSize[1],
+ config.blockSize[0],
+ config.blockSize[1],
+ config.blockSize[2],
+ config.blockSize[0] * config.gridSize[0],
+ config.blockSize[1] * config.gridSize[1],
plist->nsci * c_nbnxnGpuNumClusterPerSupercluster,
- c_nbnxnGpuNumClusterPerSupercluster, plist->na_c);
+ c_nbnxnGpuNumClusterPerSupercluster,
+ plist->na_c);
}
fillin_ocl_structures(nbp, &nbparams_params);
- auto* timingEvent = bDoTime ? t->interaction[iloc].nb_k.fetchNextEvent() : nullptr;
+ auto* timingEvent = bDoTime ? timers->interaction[iloc].nb_k.fetchNextEvent() : nullptr;
constexpr char kernelName[] = "k_calc_nb";
const auto kernel =
- select_nbnxn_kernel(nb, nbp->elecType, nbp->vdwType, stepWork.computeEnergy,
+ select_nbnxn_kernel(nb,
+ nbp->elecType,
+ nbp->vdwType,
+ stepWork.computeEnergy,
(plist->haveFreshList && !nb->timers->interaction[iloc].didPrune));
const int computeFshift = static_cast<int>(stepWork.computeVirial);
if (useLjCombRule(nb->nbparam->vdwType))
{
- const auto kernelArgs = prepareGpuKernelArguments(
- kernel, config, &nbparams_params, &adat->xq, &adat->f, &adat->e_lj, &adat->e_el,
- &adat->fshift, &adat->lj_comb, &adat->shift_vec, &nbp->nbfp, &nbp->nbfp_comb,
- &nbp->coulomb_tab, &plist->sci, &plist->cj4, &plist->excl, &computeFshift);
+ const auto kernelArgs = prepareGpuKernelArguments(kernel,
+ config,
+ &nbparams_params,
+ &adat->xq,
+ &adat->f,
+ &adat->eLJ,
+ &adat->eElec,
+ &adat->fShift,
+ &adat->ljComb,
+ &adat->shiftVec,
+ &nbp->nbfp,
+ &nbp->nbfp_comb,
+ &nbp->coulomb_tab,
+ &plist->sci,
+ &plist->cj4,
+ &plist->excl,
+ &computeFshift);
launchGpuKernel(kernel, config, deviceStream, timingEvent, kernelName, kernelArgs);
}
else
{
- const auto kernelArgs = prepareGpuKernelArguments(
- kernel, config, &adat->ntypes, &nbparams_params, &adat->xq, &adat->f, &adat->e_lj,
- &adat->e_el, &adat->fshift, &adat->atom_types, &adat->shift_vec, &nbp->nbfp, &nbp->nbfp_comb,
- &nbp->coulomb_tab, &plist->sci, &plist->cj4, &plist->excl, &computeFshift);
+ const auto kernelArgs = prepareGpuKernelArguments(kernel,
+ config,
+ &adat->numTypes,
+ &nbparams_params,
+ &adat->xq,
+ &adat->f,
+ &adat->eLJ,
+ &adat->eElec,
+ &adat->fShift,
+ &adat->atomTypes,
+ &adat->shiftVec,
+ &nbp->nbfp,
+ &nbp->nbfp_comb,
+ &nbp->coulomb_tab,
+ &plist->sci,
+ &plist->cj4,
+ &plist->excl,
+ &computeFshift);
launchGpuKernel(kernel, config, deviceStream, timingEvent, kernelName, kernelArgs);
}
if (bDoTime)
{
- t->interaction[iloc].nb_k.closeTimingRegion(deviceStream);
+ timers->interaction[iloc].nb_k.closeTimingRegion(deviceStream);
}
}
* for OpenCL local memory.
*
* \param[in] num_threads_z cj4 concurrency equal to the number of threads/work items in the 3-rd
- * dimension. \returns the amount of local memory in bytes required by the pruning kernel
+ * dimension.
+ * \returns the amount of local memory in bytes required by the pruning kernel
*/
static inline int calc_shmem_required_prune(const int num_threads_z)
{
*/
void gpu_launch_kernel_pruneonly(NbnxmGpu* nb, const InteractionLocality iloc, const int numParts)
{
- cl_atomdata_t* adat = nb->atdat;
+ NBAtomDataGpu* adat = nb->atdat;
NBParamGpu* nbp = nb->nbparam;
gpu_plist* plist = nb->plist[iloc];
- cl_timers_t* t = nb->timers;
+ Nbnxm::GpuTimers* timers = nb->timers;
const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
bool bDoTime = nb->bDoTime;
GpuRegionTimer* timer = nullptr;
if (bDoTime)
{
- timer = &(plist->haveFreshList ? t->interaction[iloc].prune_k : t->interaction[iloc].rollingPrune_k);
+ timer = &(plist->haveFreshList ? timers->interaction[iloc].prune_k
+ : timers->interaction[iloc].rollingPrune_k);
}
/* beginning of timed prune calculation section */
* and j-cluster concurrency, in x, y, and z, respectively.
* - The 1D block-grid contains as many blocks as super-clusters.
*/
- int num_threads_z = c_oclPruneKernelJ4ConcurrencyDEFAULT;
-
-
+ int num_threads_z = c_pruneKernelJ4Concurrency;
/* kernel launch config */
KernelLaunchConfig config;
config.sharedMemorySize = calc_shmem_required_prune(num_threads_z);
"Pruning GPU kernel launch configuration:\n\tLocal work size: %zux%zux%zu\n\t"
"\tGlobal work size: %zux%zu\n\t#Super-clusters/clusters: %d/%d (%d)\n"
"\tShMem: %zu\n",
- config.blockSize[0], config.blockSize[1], config.blockSize[2],
- config.blockSize[0] * config.gridSize[0], config.blockSize[1] * config.gridSize[1],
+ config.blockSize[0],
+ config.blockSize[1],
+ config.blockSize[2],
+ config.blockSize[0] * config.gridSize[0],
+ config.blockSize[1] * config.gridSize[1],
plist->nsci * c_nbnxnGpuNumClusterPerSupercluster,
- c_nbnxnGpuNumClusterPerSupercluster, plist->na_c, config.sharedMemorySize);
+ c_nbnxnGpuNumClusterPerSupercluster,
+ plist->na_c,
+ config.sharedMemorySize);
}
cl_nbparam_params_t nbparams_params;
auto* timingEvent = bDoTime ? timer->fetchNextEvent() : nullptr;
constexpr char kernelName[] = "k_pruneonly";
const auto pruneKernel = selectPruneKernel(nb->kernel_pruneonly, plist->haveFreshList);
- const auto kernelArgs = prepareGpuKernelArguments(pruneKernel, config, &nbparams_params,
- &adat->xq, &adat->shift_vec, &plist->sci,
- &plist->cj4, &plist->imask, &numParts, &part);
+ const auto kernelArgs = prepareGpuKernelArguments(pruneKernel,
+ config,
+ &nbparams_params,
+ &adat->xq,
+ &adat->shiftVec,
+ &plist->sci,
+ &plist->cj4,
+ &plist->imask,
+ &numParts,
+ &part);
launchGpuKernel(pruneKernel, config, deviceStream, timingEvent, kernelName, kernelArgs);
if (plist->haveFreshList)
}
}
-/*! \brief
- * Launch asynchronously the download of nonbonded forces from the GPU
- * (and energies/shift forces if required).
- */
-void gpu_launch_cpyback(NbnxmGpu* nb,
- struct nbnxn_atomdata_t* nbatom,
- const gmx::StepWorkload& stepWork,
- const AtomLocality aloc)
-{
- GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
-
- cl_int gmx_unused cl_error;
- int adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
-
- /* determine interaction locality from atom locality */
- const InteractionLocality iloc = gpuAtomToInteractionLocality(aloc);
-
- cl_atomdata_t* adat = nb->atdat;
- cl_timers_t* t = nb->timers;
- bool bDoTime = nb->bDoTime;
- const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
-
- /* don't launch non-local copy-back if there was no non-local work to do */
- if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
- {
- /* TODO An alternative way to signal that non-local work is
- complete is to use a clEnqueueMarker+clEnqueueBarrier
- pair. However, the use of bNonLocalStreamActive has the
- advantage of being local to the host, so probably minimizes
- overhead. Curiously, for NVIDIA OpenCL with an empty-domain
- test case, overall simulation performance was higher with
- the API calls, but this has not been tested on AMD OpenCL,
- so could be worth considering in future. */
- nb->bNonLocalStreamActive = CL_FALSE;
- return;
- }
-
- getGpuAtomRange(adat, aloc, &adat_begin, &adat_len);
-
- /* beginning of timed D2H section */
- if (bDoTime)
- {
- t->xf[aloc].nb_d2h.openTimingRegion(deviceStream);
- }
-
- /* With DD the local D2H transfer can only start after the non-local
- has been launched. */
- if (iloc == InteractionLocality::Local && nb->bNonLocalStreamActive)
- {
- sync_ocl_event(deviceStream.stream(), &(nb->nonlocal_done));
- }
-
- /* DtoH f */
- GMX_ASSERT(sizeof(*nbatom->out[0].f.data()) == sizeof(float),
- "The host force buffer should be in single precision to match device data size.");
- copyFromDeviceBuffer(&nbatom->out[0].f[adat_begin * DIM], &adat->f, adat_begin * DIM,
- adat_len * DIM, deviceStream, GpuApiCallBehavior::Async,
- bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
-
- /* kick off work */
- cl_error = clFlush(deviceStream.stream());
- GMX_ASSERT(cl_error == CL_SUCCESS, ("clFlush failed: " + ocl_get_error_string(cl_error)).c_str());
-
- /* After the non-local D2H is launched the nonlocal_done event can be
- recorded which signals that the local D2H can proceed. This event is not
- placed after the non-local kernel because we first need the non-local
- data back first. */
- if (iloc == InteractionLocality::NonLocal)
- {
- cl_error = clEnqueueMarkerWithWaitList(deviceStream.stream(), 0, nullptr, &(nb->nonlocal_done));
- GMX_ASSERT(cl_error == CL_SUCCESS,
- ("clEnqueueMarkerWithWaitList failed: " + ocl_get_error_string(cl_error)).c_str());
- nb->bNonLocalStreamActive = CL_TRUE;
- }
-
- /* only transfer energies in the local stream */
- if (iloc == InteractionLocality::Local)
- {
- /* DtoH fshift when virial is needed */
- if (stepWork.computeVirial)
- {
- GMX_ASSERT(sizeof(*nb->nbst.fshift) == DIM * sizeof(float),
- "Sizes of host- and device-side shift vector elements should be the same.");
- copyFromDeviceBuffer(reinterpret_cast<float*>(nb->nbst.fshift), &adat->fshift, 0,
- SHIFTS * DIM, deviceStream, GpuApiCallBehavior::Async,
- bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
- }
-
- /* DtoH energies */
- if (stepWork.computeEnergy)
- {
- GMX_ASSERT(sizeof(*nb->nbst.e_lj) == sizeof(float),
- "Sizes of host- and device-side LJ energy terms should be the same.");
- copyFromDeviceBuffer(nb->nbst.e_lj, &adat->e_lj, 0, 1, deviceStream, GpuApiCallBehavior::Async,
- bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
- GMX_ASSERT(sizeof(*nb->nbst.e_el) == sizeof(float),
- "Sizes of host- and device-side electrostatic energy terms should be the "
- "same.");
- copyFromDeviceBuffer(nb->nbst.e_el, &adat->e_el, 0, 1, deviceStream, GpuApiCallBehavior::Async,
- bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
- }
- }
-
- if (bDoTime)
- {
- t->xf[aloc].nb_d2h.closeTimingRegion(deviceStream);
- }
-}
-
} // namespace Nbnxm
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff