/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team.
+ * 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 <stdlib.h>
#if defined(_MSVC)
-#include <limits>
+# 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/hardware/device_information.h"
#include "gromacs/hardware/hw_info.h"
-#include "gromacs/mdlib/force_flags.h"
+#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/nbnxm/gpu_common.h"
#include "gromacs/nbnxm/gpu_common_utils.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"
#include "gromacs/utility/gmxassert.h"
-#include "nbnxm_ocl_internal.h"
#include "nbnxm_ocl_types.h"
namespace Nbnxm
/*! \brief Convenience constants */
//@{
-static const int c_numClPerSupercl = c_nbnxnGpuNumClusterPerSupercluster;
-static const int c_clSize = c_nbnxnGpuClusterSize;
+static constexpr int c_clSize = c_nbnxnGpuClusterSize;
//@}
/*! \brief Validates the input global work size parameter.
*/
-static inline void validate_global_work_size(const KernelLaunchConfig &config, int work_dim, const gmx_device_info_t *dinfo)
+static inline void validate_global_work_size(const KernelLaunchConfig& config,
+ int work_dim,
+ const DeviceInformation* dinfo)
{
cl_uint device_size_t_size_bits;
cl_uint host_size_t_size_bits;
- assert(dinfo);
+ GMX_ASSERT(dinfo, "Need a valid device info object");
size_t global_work_size[3];
GMX_ASSERT(work_dim <= 3, "Not supporting hyper-grids just yet");
{
size_t device_limit;
- device_limit = (1ull << device_size_t_size_bits) - 1;
+ device_limit = (1ULL << device_size_t_size_bits) - 1;
for (int i = 0; i < work_dim; i++)
{
if (global_work_size[i] > device_limit)
{
- gmx_fatal(FARGS, "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);
+ gmx_fatal(
+ FARGS,
+ "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);
}
}
}
*/
/*! \brief Force-only kernel function names. */
-static const char* nb_kfunc_noener_noprune_ptr[eelOclNR][evdwOclNR] =
-{
- { "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_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_VdwLJPsw_F_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_opencl" },
- { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_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_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_VdwLJEwCombGeom_F_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_opencl" }
+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_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_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_VdwLJPsw_F_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_opencl" },
+ { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_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_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_VdwLJEwCombGeom_F_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_opencl" }
};
/*! \brief Force + energy kernel function pointers. */
-static const char* nb_kfunc_ener_noprune_ptr[eelOclNR][evdwOclNR] =
-{
- { "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_VdwLJEwCombLB_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_VdwLJEwCombGeom_VF_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_opencl" },
- { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_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_VdwLJEwCombLB_VF_opencl" },
- { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_opencl" }
+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_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_VdwLJEwCombLB_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_VdwLJEwCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_opencl" },
+ { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_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_VdwLJEwCombLB_VF_opencl" },
+ { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_opencl" }
};
/*! \brief Force + pruning kernel function pointers. */
-static const char* nb_kfunc_noener_prune_ptr[eelOclNR][evdwOclNR] =
-{
- { "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_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_VdwLJCombLB_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_ElecEwQSTab_VdwLJCombGeom_F_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_prune_opencl" },
- { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_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_VdwLJCombLB_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_ElecEwTwinCut_VdwLJCombGeom_F_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_prune_opencl" }
+static const char* nb_kfunc_noener_prune_ptr[c_numElecTypes][c_numVdwTypes] = {
+ { "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_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_VdwLJCombLB_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_ElecEwQSTab_VdwLJCombGeom_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_prune_opencl" },
+ { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_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_VdwLJCombLB_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_ElecEwTwinCut_VdwLJCombGeom_F_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_prune_opencl" }
};
/*! \brief Force + energy + pruning kernel function pointers. */
-static const char* nb_kfunc_ener_prune_ptr[eelOclNR][evdwOclNR] =
-{
- { "nbnxn_kernel_ElecCut_VdwLJ_VF_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJCombLB_VF_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJFsw_VF_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJPsw_VF_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_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_VdwLJEwCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_prune_opencl" },
- { "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_prune_opencl" },
- { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_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_VdwLJEwCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_prune_opencl" },
- { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_prune_opencl", "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_prune_opencl" }
+static const char* nb_kfunc_ener_prune_ptr[c_numElecTypes][c_numVdwTypes] = {
+ { "nbnxn_kernel_ElecCut_VdwLJ_VF_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJCombLB_VF_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJFsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJPsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_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_VdwLJEwCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_prune_opencl" },
+ { "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_prune_opencl" },
+ { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_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_VdwLJEwCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_prune_opencl" },
+ { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_prune_opencl",
+ "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_prune_opencl" }
};
/*! \brief Return a pointer to the prune kernel version to be executed at the current invocation.
* \param[in] kernel_pruneonly array of prune kernel objects
* \param[in] firstPrunePass true if the first pruning pass is being executed
*/
-static inline cl_kernel selectPruneKernel(cl_kernel kernel_pruneonly[],
- bool firstPrunePass)
+static inline cl_kernel selectPruneKernel(cl_kernel kernel_pruneonly[], bool firstPrunePass)
{
- cl_kernel *kernelPtr;
+ cl_kernel* kernelPtr;
if (firstPrunePass)
{
* OpenCL kernel objects are cached in nb. If the requested kernel is not
* found in the cache, it will be created and the cache will be updated.
*/
-static inline cl_kernel select_nbnxn_kernel(gmx_nbnxn_ocl_t *nb,
- int eeltype,
- int evdwtype,
- bool bDoEne,
- bool bDoPrune)
+static inline cl_kernel
+select_nbnxn_kernel(NbnxmGpu* nb, enum ElecType elecType, enum VdwType vdwType, bool bDoEne, bool bDoPrune)
{
const char* kernel_name_to_run;
- cl_kernel *kernel_ptr;
+ cl_kernel* kernel_ptr;
cl_int cl_error;
- assert(eeltype < eelOclNR);
- assert(evdwtype < evdwOclNR);
+ const int elecTypeIdx = static_cast<int>(elecType);
+ const int vdwTypeIdx = static_cast<int>(vdwType);
+
+ GMX_ASSERT(elecTypeIdx < c_numElecTypes,
+ "The electrostatics type requested is not implemented in the OpenCL kernels.");
+ GMX_ASSERT(vdwTypeIdx < c_numVdwTypes,
+ "The VdW type requested is not implemented in the OpenCL kernels.");
if (bDoEne)
{
if (bDoPrune)
{
- kernel_name_to_run = nb_kfunc_ener_prune_ptr[eeltype][evdwtype];
- kernel_ptr = &(nb->kernel_ener_prune_ptr[eeltype][evdwtype]);
+ kernel_name_to_run = nb_kfunc_ener_prune_ptr[elecTypeIdx][vdwTypeIdx];
+ kernel_ptr = &(nb->kernel_ener_prune_ptr[elecTypeIdx][vdwTypeIdx]);
}
else
{
- kernel_name_to_run = nb_kfunc_ener_noprune_ptr[eeltype][evdwtype];
- kernel_ptr = &(nb->kernel_ener_noprune_ptr[eeltype][evdwtype]);
+ kernel_name_to_run = nb_kfunc_ener_noprune_ptr[elecTypeIdx][vdwTypeIdx];
+ kernel_ptr = &(nb->kernel_ener_noprune_ptr[elecTypeIdx][vdwTypeIdx]);
}
}
else
{
if (bDoPrune)
{
- kernel_name_to_run = nb_kfunc_noener_prune_ptr[eeltype][evdwtype];
- kernel_ptr = &(nb->kernel_noener_prune_ptr[eeltype][evdwtype]);
+ kernel_name_to_run = nb_kfunc_noener_prune_ptr[elecTypeIdx][vdwTypeIdx];
+ kernel_ptr = &(nb->kernel_noener_prune_ptr[elecTypeIdx][vdwTypeIdx]);
}
else
{
- kernel_name_to_run = nb_kfunc_noener_noprune_ptr[eeltype][evdwtype];
- kernel_ptr = &(nb->kernel_noener_noprune_ptr[eeltype][evdwtype]);
+ kernel_name_to_run = nb_kfunc_noener_noprune_ptr[elecTypeIdx][vdwTypeIdx];
+ kernel_ptr = &(nb->kernel_noener_noprune_ptr[elecTypeIdx][vdwTypeIdx]);
}
}
if (nullptr == kernel_ptr[0])
{
*kernel_ptr = clCreateKernel(nb->dev_rundata->program, kernel_name_to_run, &cl_error);
- assert(cl_error == CL_SUCCESS);
+ GMX_ASSERT(cl_error == CL_SUCCESS,
+ ("clCreateKernel failed: " + ocl_get_error_string(cl_error)
+ + " for kernel named " + kernel_name_to_run)
+ .c_str());
}
- // TODO: handle errors
return *kernel_ptr;
}
/*! \brief Calculates the amount of shared memory required by the nonbonded kernel in use.
*/
-static inline int calc_shmem_required_nonbonded(int vdwType,
- bool bPrefetchLjParam)
+static inline int calc_shmem_required_nonbonded(enum VdwType vdwType, bool bPrefetchLjParam)
{
int shmem;
/* size of shmem (force-buffers/xq/atom type preloading) */
/* NOTE: with the default kernel on sm3.0 we need shmem only for pre-loading */
/* i-atom x+q in shared memory */
- shmem = c_numClPerSupercl * c_clSize * sizeof(float) * 4; /* xqib */
+ shmem = c_nbnxnGpuNumClusterPerSupercluster * c_clSize * sizeof(float) * 4; /* xqib */
/* cj in shared memory, for both warps separately
* TODO: in the "nowarp kernels we load cj only once so the factor 2 is not needed.
*/
- shmem += 2 * c_nbnxnGpuJgroupSize * sizeof(int); /* cjs */
+ shmem += 2 * c_nbnxnGpuJgroupSize * sizeof(int); /* cjs */
if (bPrefetchLjParam)
{
if (useLjCombRule(vdwType))
{
/* i-atom LJ combination parameters in shared memory */
- shmem += c_numClPerSupercl * c_clSize * 2*sizeof(float); /* atib abused for ljcp, float2 */
+ shmem += c_nbnxnGpuNumClusterPerSupercluster * c_clSize * 2
+ * sizeof(float); /* atib abused for ljcp, float2 */
}
else
{
/* i-atom types in shared memory */
- shmem += c_numClPerSupercl * c_clSize * sizeof(int); /* atib */
+ shmem += c_nbnxnGpuNumClusterPerSupercluster * c_clSize * sizeof(int); /* atib */
}
}
/* force reduction buffers in shared memory */
- shmem += c_clSize * c_clSize * 3 * sizeof(float); /* f_buf */
+ shmem += c_clSize * c_clSize * 3 * sizeof(float); /* f_buf */
/* Warp vote. In fact it must be * number of warps in block.. */
- shmem += sizeof(cl_uint) * 2; /* warp_any */
+ shmem += sizeof(cl_uint) * 2; /* warp_any */
return shmem;
}
*
* This function is called before the launch of both nbnxn and prune kernels.
*/
-static void fillin_ocl_structures(cl_nbparam_t *nbp,
- cl_nbparam_params_t *nbparams_params)
+static void fillin_ocl_structures(NBParamGpu* nbp, cl_nbparam_params_t* nbparams_params)
{
nbparams_params->coulomb_tab_scale = nbp->coulomb_tab_scale;
nbparams_params->c_rf = nbp->c_rf;
nbparams_params->dispersion_shift = nbp->dispersion_shift;
- nbparams_params->eeltype = nbp->eeltype;
+ nbparams_params->elecType = nbp->elecType;
nbparams_params->epsfac = nbp->epsfac;
nbparams_params->ewaldcoeff_lj = nbp->ewaldcoeff_lj;
nbparams_params->ewald_beta = nbp->ewald_beta;
nbparams_params->sh_ewald = nbp->sh_ewald;
nbparams_params->sh_lj_ewald = nbp->sh_lj_ewald;
nbparams_params->two_k_rf = nbp->two_k_rf;
- nbparams_params->vdwtype = nbp->vdwtype;
+ nbparams_params->vdwType = nbp->vdwType;
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);
- assert(CL_SUCCESS == cl_error);
- *ocl_event = nullptr;
-}
-
-/*! \brief Launch asynchronously the xq buffer host to device copy. */
-void gpu_copy_xq_to_gpu(gmx_nbnxn_ocl_t *nb,
- const nbnxn_atomdata_t *nbatom,
- const AtomLocality atomLocality,
- const bool haveOtherWork)
-{
- 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;
- cl_plist_t *plist = nb->plist[iloc];
- cl_timers_t *t = nb->timers;
- cl_command_queue stream = nb->stream[iloc];
-
- bool bDoTime = (nb->bDoTime) != 0;
-
- /* 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 (!haveOtherWork && canSkipWork(*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(stream);
- }
-
- /* HtoD x, q */
- ocl_copy_H2D_async(adat->xq, nbatom->x().data() + adat_begin * 4, adat_begin*sizeof(float)*4,
- adat_len * sizeof(float) * 4, stream, bDoTime ? t->xf[atomLocality].nb_h2d.fetchNextEvent() : nullptr);
-
- if (bDoTime)
- {
- t->xf[atomLocality].nb_h2d.closeTimingRegion(stream);
- }
-
- /* 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(stream, 0, nullptr, &(nb->misc_ops_and_local_H2D_done));
- assert(CL_SUCCESS == cl_error);
-
- /* 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(stream);
- assert(CL_SUCCESS == cl_error);
- }
- else
- {
- sync_ocl_event(stream, &(nb->misc_ops_and_local_H2D_done));
- }
- }
-}
-
-
/*! \brief Launch GPU kernel
As we execute nonbonded workload in separate queues, before launching
misc_ops_done event to record the point in time when the above operations
are finished and synchronize with this event in the non-local stream.
*/
-void gpu_launch_kernel(gmx_nbnxn_ocl_t *nb,
- const int flags,
- const Nbnxm::InteractionLocality iloc)
+void gpu_launch_kernel(NbnxmGpu* nb, const gmx::StepWorkload& stepWork, const Nbnxm::InteractionLocality iloc)
{
- /* OpenCL kernel launch-related stuff */
- cl_kernel nb_kernel = nullptr; /* fn pointer to the nonbonded kernel */
+ NBAtomDataGpu* adat = nb->atdat;
+ NBParamGpu* nbp = nb->nbparam;
+ gpu_plist* plist = nb->plist[iloc];
+ Nbnxm::GpuTimers* timers = nb->timers;
+ const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
- cl_atomdata_t *adat = nb->atdat;
- cl_nbparam_t *nbp = nb->nbparam;
- cl_plist_t *plist = nb->plist[iloc];
- cl_timers_t *t = nb->timers;
- cl_command_queue stream = nb->stream[iloc];
+ bool bDoTime = nb->bDoTime;
- bool bCalcEner = (flags & GMX_FORCE_ENERGY) != 0;
- int bCalcFshift = flags & GMX_FORCE_VIRIAL;
- bool bDoTime = (nb->bDoTime) != 0;
-
- cl_nbparam_params_t nbparams_params;
+ cl_nbparam_params_t nbparams_params;
/* Don't launch the non-local kernel if there is no work to do.
Doing the same for the local kernel is more complicated, since the
clearing. All these operations, except for the local interaction kernel,
are needed for the non-local interactions. The skip of the local kernel
call is taken care of later in this function. */
- if (canSkipWork(*nb, iloc))
+ if (canSkipNonbondedWork(*nb, iloc))
{
plist->haveFreshList = false;
/* beginning of timed nonbonded calculation section */
if (bDoTime)
{
- t->interaction[iloc].nb_k.openTimingRegion(stream);
+ timers->interaction[iloc].nb_k.openTimingRegion(deviceStream);
}
- /* get the pointer to the kernel flavor we need to use */
- nb_kernel = select_nbnxn_kernel(nb,
- nbp->eeltype,
- nbp->vdwtype,
- bCalcEner,
- (plist->haveFreshList && !nb->timers->interaction[iloc].didPrune));
-
/* kernel launch config */
KernelLaunchConfig config;
- config.sharedMemorySize = calc_shmem_required_nonbonded(nbp->vdwtype, nb->bPrefetchLjParam);
- config.stream = stream;
+ config.sharedMemorySize = calc_shmem_required_nonbonded(nbp->vdwType, nb->bPrefetchLjParam);
config.blockSize[0] = c_clSize;
config.blockSize[1] = c_clSize;
config.gridSize[0] = plist->nsci;
- validate_global_work_size(config, 3, nb->dev_info);
+ validate_global_work_size(config, 3, &nb->deviceContext_->deviceInfo());
if (debug)
{
- fprintf(debug, "Non-bonded GPU launch configuration:\n\tLocal work size: %zux%zux%zu\n\t"
+ 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], plist->nsci*c_numClPerSupercl,
- c_numClPerSupercl, plist->na_c);
+ 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);
}
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";
- if (useLjCombRule(nb->nbparam->vdwtype))
- {
- const auto kernelArgs = prepareGpuKernelArguments(nb_kernel, config,
- &nbparams_params, &adat->xq, &adat->f, &adat->e_lj, &adat->e_el, &adat->fshift,
- &adat->lj_comb,
- &adat->shift_vec, &nbp->nbfp_climg2d, &nbp->nbfp_comb_climg2d, &nbp->coulomb_tab_climg2d,
- &plist->sci, &plist->cj4, &plist->excl, &bCalcFshift);
-
- launchGpuKernel(nb_kernel, config, timingEvent, kernelName, kernelArgs);
+ const auto kernel =
+ select_nbnxn_kernel(nb,
+ nbp->elecType,
+ nbp->vdwType,
+ stepWork.computeEnergy,
+ (plist->haveFreshList && !nb->timers->interaction[iloc].didPrune));
+
+
+ // The OpenCL kernel takes int as second to last argument because bool is
+ // not supported as a kernel argument type (sizeof(bool) is implementation defined).
+ 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->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(nb_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_climg2d, &nbp->nbfp_comb_climg2d, &nbp->coulomb_tab_climg2d,
- &plist->sci, &plist->cj4, &plist->excl, &bCalcFshift);
- launchGpuKernel(nb_kernel, config, timingEvent, kernelName, kernelArgs);
+ 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(stream);
+ timers->interaction[iloc].nb_k.closeTimingRegion(deviceStream);
}
}
* Note that for the sake of simplicity we use the CUDA terminology "shared memory"
* for OpenCL local memory.
*
- * \param[in] num_threads_z cj4 concurrency equal to the number of threads/work items in the 3-rd dimension.
+ * \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
*/
static inline int calc_shmem_required_prune(const int num_threads_z)
int shmem;
/* i-atom x in shared memory (for convenience we load all 4 components including q) */
- shmem = c_numClPerSupercl * c_clSize * sizeof(float)*4;
+ shmem = c_nbnxnGpuNumClusterPerSupercluster * c_clSize * sizeof(float) * 4;
/* cj in shared memory, for each warp separately
* Note: only need to load once per wavefront, but to keep the code simple,
* for now we load twice on AMD.
*/
shmem += num_threads_z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(int);
/* Warp vote, requires one uint per warp/32 threads per block. */
- shmem += sizeof(cl_uint) * 2*num_threads_z;
+ shmem += sizeof(cl_uint) * 2 * num_threads_z;
return shmem;
}
-void gpu_launch_kernel_pruneonly(gmx_nbnxn_gpu_t *nb,
- const InteractionLocality iloc,
- const int numParts)
+/*! \brief
+ * Launch the pairlist prune only kernel for the given locality.
+ * \p numParts tells in how many parts, i.e. calls the list will be pruned.
+ */
+void gpu_launch_kernel_pruneonly(NbnxmGpu* nb, const InteractionLocality iloc, const int numParts)
{
- cl_atomdata_t *adat = nb->atdat;
- cl_nbparam_t *nbp = nb->nbparam;
- cl_plist_t *plist = nb->plist[iloc];
- cl_timers_t *t = nb->timers;
- cl_command_queue stream = nb->stream[iloc];
- bool bDoTime = nb->bDoTime == CL_TRUE;
+ NBAtomDataGpu* adat = nb->atdat;
+ NBParamGpu* nbp = nb->nbparam;
+ gpu_plist* plist = nb->plist[iloc];
+ Nbnxm::GpuTimers* timers = nb->timers;
+ const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
+ bool bDoTime = nb->bDoTime;
if (plist->haveFreshList)
{
}
else
{
- GMX_ASSERT(numParts == plist->rollingPruningNumParts, "It is not allowed to change numParts in between list generation steps");
+ GMX_ASSERT(numParts == plist->rollingPruningNumParts,
+ "It is not allowed to change numParts in between list generation steps");
}
}
}
/* Compute the number of list entries to prune in this pass */
- int numSciInPart = (plist->nsci - part)/numParts;
+ int numSciInPart = (plist->nsci - part) / numParts;
/* Don't launch the kernel if there is no work to do. */
if (numSciInPart <= 0)
return;
}
- GpuRegionTimer *timer = nullptr;
+ 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 */
if (bDoTime)
{
- timer->openTimingRegion(stream);
+ timer->openTimingRegion(deviceStream);
}
/* Kernel launch config:
* 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 = getOclPruneKernelJ4Concurrency(nb->dev_info->vendor_e);
- cl_kernel pruneKernel = selectPruneKernel(nb->kernel_pruneonly, plist->haveFreshList);
-
+ int num_threads_z = c_pruneKernelJ4Concurrency;
/* kernel launch config */
KernelLaunchConfig config;
config.sharedMemorySize = calc_shmem_required_prune(num_threads_z);
- config.stream = stream;
config.blockSize[0] = c_clSize;
config.blockSize[1] = c_clSize;
config.blockSize[2] = num_threads_z;
config.gridSize[0] = numSciInPart;
- validate_global_work_size(config, 3, nb->dev_info);
+ validate_global_work_size(config, 3, &nb->deviceContext_->deviceInfo());
if (debug)
{
- fprintf(debug, "Pruning GPU kernel launch configuration:\n\tLocal work size: %zux%zux%zu\n\t"
+ fprintf(debug,
+ "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], plist->nsci*c_numClPerSupercl,
- c_numClPerSupercl, plist->na_c, config.sharedMemorySize);
- }
-
- cl_nbparam_params_t nbparams_params;
+ 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);
+ }
+
+ cl_nbparam_params_t nbparams_params;
fillin_ocl_structures(nbp, &nbparams_params);
- auto *timingEvent = bDoTime ? timer->fetchNextEvent() : nullptr;
+ auto* timingEvent = bDoTime ? timer->fetchNextEvent() : nullptr;
constexpr char kernelName[] = "k_pruneonly";
- const auto kernelArgs = prepareGpuKernelArguments(pruneKernel, config,
- &nbparams_params, &adat->xq, &adat->shift_vec,
- &plist->sci, &plist->cj4, &plist->imask, &numParts, &part);
- launchGpuKernel(pruneKernel, config, timingEvent, kernelName, kernelArgs);
+ const auto pruneKernel = selectPruneKernel(nb->kernel_pruneonly, plist->haveFreshList);
+ 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)
{
- plist->haveFreshList = false;
+ plist->haveFreshList = false;
/* Mark that pruning has been done */
nb->timers->interaction[iloc].didPrune = true;
}
if (bDoTime)
{
- timer->closeTimingRegion(stream);
+ timer->closeTimingRegion(deviceStream);
}
}
-/*! \brief
- * Launch asynchronously the download of nonbonded forces from the GPU
- * (and energies/shift forces if required).
- */
-void gpu_launch_cpyback(gmx_nbnxn_ocl_t *nb,
- struct nbnxn_atomdata_t *nbatom,
- const int flags,
- const AtomLocality aloc,
- const bool haveOtherWork)
-{
- 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 == CL_TRUE;
- cl_command_queue stream = nb->stream[iloc];
-
- bool bCalcEner = (flags & GMX_FORCE_ENERGY) != 0;
- int bCalcFshift = flags & GMX_FORCE_VIRIAL;
-
-
- /* don't launch non-local copy-back if there was no non-local work to do */
- if (!haveOtherWork && canSkipWork(*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(stream);
- }
-
- /* 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(stream, &(nb->nonlocal_done));
- }
-
- /* DtoH f */
- ocl_copy_D2H_async(nbatom->out[0].f.data() + adat_begin * 3, adat->f, adat_begin*3*sizeof(float),
- (adat_len)* adat->f_elem_size, stream, bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
-
- /* kick off work */
- cl_error = clFlush(stream);
- assert(CL_SUCCESS == cl_error);
-
- /* 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(stream, 0, nullptr, &(nb->nonlocal_done));
- assert(CL_SUCCESS == cl_error);
- nb->bNonLocalStreamActive = CL_TRUE;
- }
-
- /* only transfer energies in the local stream */
- if (iloc == InteractionLocality::Local)
- {
- /* DtoH fshift */
- if (bCalcFshift)
- {
- ocl_copy_D2H_async(nb->nbst.fshift, adat->fshift, 0,
- SHIFTS * adat->fshift_elem_size, stream, bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
- }
-
- /* DtoH energies */
- if (bCalcEner)
- {
- ocl_copy_D2H_async(nb->nbst.e_lj, adat->e_lj, 0,
- sizeof(float), stream, bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
-
- ocl_copy_D2H_async(nb->nbst.e_el, adat->e_el, 0,
- sizeof(float), stream, bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
- }
- }
-
- if (bDoTime)
- {
- t->xf[aloc].nb_d2h.closeTimingRegion(stream);
- }
-}
-
-
-/*! \brief Selects the Ewald kernel type, analytical or tabulated, single or twin cut-off. */
-int gpu_pick_ewald_kernel_type(const bool bTwinCut)
-{
- bool bUseAnalyticalEwald, bForceAnalyticalEwald, bForceTabulatedEwald;
- int kernel_type;
-
- /* Benchmarking/development environment variables to force the use of
- analytical or tabulated Ewald kernel. */
- bForceAnalyticalEwald = (getenv("GMX_OCL_NB_ANA_EWALD") != nullptr);
- bForceTabulatedEwald = (getenv("GMX_OCL_NB_TAB_EWALD") != nullptr);
-
- if (bForceAnalyticalEwald && bForceTabulatedEwald)
- {
- gmx_incons("Both analytical and tabulated Ewald OpenCL non-bonded kernels "
- "requested through environment variables.");
- }
-
- /* OpenCL: By default, use analytical Ewald
- * TODO: tabulated does not work, it needs fixing, see init_nbparam() in nbnxn_ocl_data_mgmt.cpp
- *
- * TODO: decide if dev_info parameter should be added to recognize NVIDIA CC>=3.0 devices.
- *
- */
- /* By default use analytical Ewald. */
- bUseAnalyticalEwald = true;
- if (bForceAnalyticalEwald)
- {
- if (debug)
- {
- fprintf(debug, "Using analytical Ewald OpenCL kernels\n");
- }
- }
- else if (bForceTabulatedEwald)
- {
- bUseAnalyticalEwald = false;
-
- if (debug)
- {
- fprintf(debug, "Using tabulated Ewald OpenCL kernels\n");
- }
- }
-
- /* Use twin cut-off kernels if requested by bTwinCut or the env. var.
- forces it (use it for debugging/benchmarking only). */
- if (!bTwinCut && (getenv("GMX_OCL_NB_EWALD_TWINCUT") == nullptr))
- {
- kernel_type = bUseAnalyticalEwald ? eelOclEWALD_ANA : eelOclEWALD_TAB;
- }
- else
- {
- kernel_type = bUseAnalyticalEwald ? eelOclEWALD_ANA_TWIN : eelOclEWALD_TAB_TWIN;
- }
-
- return kernel_type;
-}
-
} // namespace Nbnxm
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff