* 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/hardware/device_information.h"
#include "gromacs/hardware/hw_info.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/atomdata.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
*/
static inline void validate_global_work_size(const KernelLaunchConfig& config,
int work_dim,
- const gmx_device_info_t* dinfo)
+ const DeviceInformation* dinfo)
{
cl_uint device_size_t_size_bits;
cl_uint host_size_t_size_bits;
"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[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",
+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_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[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",
+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_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",
};
/*! \brief Force + pruning kernel function pointers. */
-static const char* nb_kfunc_noener_prune_ptr[eelOclNR][evdwOclNR] = {
+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_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",
};
/*! \brief Force + energy + pruning kernel function pointers. */
-static const char* nb_kfunc_ener_prune_ptr[eelOclNR][evdwOclNR] = {
+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_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",
* 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(NbnxmGpu* 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_int cl_error;
- GMX_ASSERT(eeltype < eelOclNR,
+ 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(evdwtype < evdwOclNR,
+ 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]);
}
}
{
*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)).c_str());
+ ("clCreateKernel failed: " + ocl_get_error_string(cl_error)
+ + " for kernel named " + kernel_name_to_run)
+ .c_str());
}
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;
*
* 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);
- 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;
- 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 ((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(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));
- 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(stream);
- GMX_ASSERT(cl_error == CL_SUCCESS,
- ("clFlush failed: " + ocl_get_error_string(cl_error)).c_str());
- }
- 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
*/
void gpu_launch_kernel(NbnxmGpu* nb, const gmx::StepWorkload& stepWork, const Nbnxm::InteractionLocality 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];
+ 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) != 0;
+ bool bDoTime = nb->bDoTime;
cl_nbparam_params_t nbparams_params;
/* beginning of timed nonbonded calculation section */
if (bDoTime)
{
- t->interaction[iloc].nb_k.openTimingRegion(stream);
+ timers->interaction[iloc].nb_k.openTimingRegion(deviceStream);
}
/* 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"
"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->eeltype, nbp->vdwtype, stepWork.computeEnergy,
+ 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->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, &computeFshift);
-
- launchGpuKernel(kernel, config, timingEvent, kernelName, kernelArgs);
+ 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(
- 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, &computeFshift);
- launchGpuKernel(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);
}
}
* 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;
- 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)
{
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);
-
+ 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)
{
"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);
- launchGpuKernel(pruneKernel, config, timingEvent, kernelName, kernelArgs);
+ 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)
{
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(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 == CL_TRUE;
- cl_command_queue stream = nb->stream[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(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 * DIM, adat->f,
- adat_begin * DIM * sizeof(nbatom->out[0].f[0]),
- adat_len * DIM * sizeof(nbatom->out[0].f[0]), stream,
- bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
-
- /* kick off work */
- cl_error = clFlush(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(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)
- {
- ocl_copy_D2H_async(nb->nbst.fshift, adat->fshift, 0, SHIFTS * sizeof(nb->nbst.fshift[0]),
- stream, bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
- }
-
- /* DtoH energies */
- if (stepWork.computeEnergy)
- {
- 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 nbnxn_gpu_pick_ewald_kernel_type(const interaction_const_t& ic)
-{
- bool bTwinCut = (ic.rcoulomb != ic.rvdw);
- 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
- *
- */
- /* 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