[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_ocl / nbnxn_ocl.cpp

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 2012,2013,2014,2015, 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.
 *
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 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 *
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 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public
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/*! \internal \file
 *  \brief Define OpenCL implementation of nbnxn_gpu.h
 *
 *  \author Anca Hamuraru <anca@streamcomputing.eu>
 *  \author Teemu Virolainen <teemu@streamcomputing.eu>
 *  \author Dimitrios Karkoulis <dimitris.karkoulis@gmail.com>
 *  \ingroup module_mdlib
 */
#include "gmxpre.h"

#include "config.h"

#include <assert.h>
#include <stdlib.h>

#if defined(_MSVC)
#include <limits>
#endif

#include "gromacs/gmxlib/ocl_tools/oclutils.h"
#include "gromacs/legacyheaders/types/force_flags.h"
#include "gromacs/legacyheaders/types/hw_info.h"
#include "gromacs/legacyheaders/types/simple.h"
#include "gromacs/mdlib/nb_verlet.h"
#include "gromacs/mdlib/nbnxn_consts.h"
#include "gromacs/mdlib/nbnxn_pairlist.h"
#include "gromacs/timing/gpu_timing.h"

#ifdef TMPI_ATOMICS
#include "thread_mpi/atomic.h"
#endif

#include "gromacs/mdlib/nbnxn_gpu.h"
#include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"

#include "nbnxn_ocl_types.h"

#if defined TEXOBJ_SUPPORTED && __CUDA_ARCH__ >= 300
#define USE_TEXOBJ
#endif

/*! \brief Convenience defines */
//@{
#define NCL_PER_SUPERCL         (NBNXN_GPU_NCLUSTER_PER_SUPERCLUSTER)
#define CL_SIZE                 (NBNXN_GPU_CLUSTER_SIZE)
//@}

/*! \brief Always/never run the energy/pruning kernels -- only for benchmarking purposes */
//@{
static bool always_ener  = (getenv("GMX_GPU_ALWAYS_ENER") != NULL);
static bool never_ener   = (getenv("GMX_GPU_NEVER_ENER") != NULL);
static bool always_prune = (getenv("GMX_GPU_ALWAYS_PRUNE") != NULL);
//@}

/* Uncomment this define to enable kernel debugging */
//#define DEBUG_OCL

/*! \brief Specifies which kernel run to debug */
#define DEBUG_RUN_STEP 2

/*! \brief Validates the input global work size parameter.
 */
static inline void validate_global_work_size(size_t *global_work_size, int work_dim, gmx_device_info_t *dinfo)
{
    cl_uint device_size_t_size_bits;
    cl_uint host_size_t_size_bits;

    assert(dinfo);

    /* Each component of a global_work_size must not exceed the range given by the
       sizeof(device size_t) for the device on which the kernel execution will
       be enqueued. See:
       https://www.khronos.org/registry/cl/sdk/1.0/docs/man/xhtml/clEnqueueNDRangeKernel.html
     */
    device_size_t_size_bits = dinfo->adress_bits;
    host_size_t_size_bits   = (cl_uint)(sizeof(size_t) * 8);

    /* If sizeof(host size_t) <= sizeof(device size_t)
            => global_work_size components will always be valid
       else
            => get device limit for global work size and
            compare it against each component of global_work_size.
     */
    if (host_size_t_size_bits > device_size_t_size_bits)
    {
        size_t device_limit;

        device_limit = (((size_t)1) << 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 (%d > %d)!",
                          global_work_size[i], device_limit);
            }
        }
    }
}

/* Constant arrays listing non-bonded kernel function names. The arrays are
 * organized in 2-dim arrays by: electrostatics and VDW type.
 *
 *  Note that the row- and column-order of function pointers has to match the
 *  order of corresponding enumerated electrostatics and vdw types, resp.,
 *  defined in nbnxn_cuda_types.h.
 */

/*! \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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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 kernel version to be executed at the current step.
 *  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)
{
    const char* kernel_name_to_run;
    cl_kernel  *kernel_ptr;
    cl_int      cl_error;

    assert(eeltype < eelOclNR);
    assert(evdwtype < eelOclNR);

    if (bDoEne)
    {
        if (bDoPrune)
        {
            kernel_name_to_run = nb_kfunc_ener_prune_ptr[eeltype][evdwtype];
            kernel_ptr         = &(nb->kernel_ener_prune_ptr[eeltype][evdwtype]);
        }
        else
        {
            kernel_name_to_run = nb_kfunc_ener_noprune_ptr[eeltype][evdwtype];
            kernel_ptr         = &(nb->kernel_ener_noprune_ptr[eeltype][evdwtype]);
        }
    }
    else
    {
        if (bDoPrune)
        {
            kernel_name_to_run = nb_kfunc_noener_prune_ptr[eeltype][evdwtype];
            kernel_ptr         = &(nb->kernel_noener_prune_ptr[eeltype][evdwtype]);
        }
        else
        {
            kernel_name_to_run = nb_kfunc_noener_noprune_ptr[eeltype][evdwtype];
            kernel_ptr         = &(nb->kernel_noener_noprune_ptr[eeltype][evdwtype]);
        }
    }

    if (NULL == kernel_ptr[0])
    {
        *kernel_ptr = clCreateKernel(nb->dev_info->program, kernel_name_to_run, &cl_error);
        assert(cl_error == CL_SUCCESS);
    }
    // TODO: handle errors

    return *kernel_ptr;
}

/*! \brief Calculates the amount of shared memory required by the OpenCL kernel in use.
 */
static inline int calc_shmem_required()
{
    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  = NCL_PER_SUPERCL * CL_SIZE * sizeof(float4);
    shmem  = NCL_PER_SUPERCL * CL_SIZE * sizeof(float) * 4; /* xqib */
    /* cj in shared memory, for both warps separately */
    shmem += 2 * NBNXN_GPU_JGROUP_SIZE * sizeof(int);       /* cjs  */
#ifdef IATYPE_SHMEM                                         // CUDA ARCH >= 300
    /* i-atom types in shared memory */
    #pragma error "Should not be defined"
    shmem += NCL_PER_SUPERCL * CL_SIZE * sizeof(int);       /* atib */
#endif
    /* force reduction buffers in shared memory */
    shmem += CL_SIZE * CL_SIZE * 3 * sizeof(float); /* f_buf */
    /* Warp vote. In fact it must be * number of warps in block.. */
    shmem += sizeof(cl_uint) * 2;                   /* warp_any */
    return shmem;
}

/*! \brief Initializes data structures that are going to be sent to the OpenCL device.
 *
 *  The device can't use the same data structures as the host for two main reasons:
 *  - OpenCL restrictions (pointers are not accepted inside data structures)
 *  - some host side fields are not needed for the OpenCL kernels.
 */
static void fillin_ocl_structures(cl_nbparam_t        *nbp,
                                  cl_nbparam_params_t *nbparams_params)
{
    nbparams_params->coulomb_tab_scale = nbp->coulomb_tab_scale;
    nbparams_params->coulomb_tab_size  = nbp->coulomb_tab_size;
    nbparams_params->c_rf              = nbp->c_rf;
    nbparams_params->dispersion_shift  = nbp->dispersion_shift;
    nbparams_params->eeltype           = nbp->eeltype;
    nbparams_params->epsfac            = nbp->epsfac;
    nbparams_params->ewaldcoeff_lj     = nbp->ewaldcoeff_lj;
    nbparams_params->ewald_beta        = nbp->ewald_beta;
    nbparams_params->rcoulomb_sq       = nbp->rcoulomb_sq;
    nbparams_params->repulsion_shift   = nbp->repulsion_shift;
    nbparams_params->rlist_sq          = nbp->rlist_sq;
    nbparams_params->rvdw_sq           = nbp->rvdw_sq;
    nbparams_params->rvdw_switch       = nbp->rvdw_switch;
    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->vdw_switch        = nbp->vdw_switch;
}

/*! \brief Waits for the commands associated with the input event to finish.
 * 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.
 */
void wait_ocl_event(cl_event *ocl_event)
{
    cl_int gmx_unused cl_error;

    /* Blocking wait for the event */
    cl_error = clWaitForEvents(1, ocl_event);
    assert(CL_SUCCESS == cl_error);

    /* Release event and reset it to 0 */
    cl_error = clReleaseEvent(*ocl_event);
    assert(CL_SUCCESS == cl_error);
    *ocl_event = 0;
}

/*! \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. */
void sync_ocl_event(cl_command_queue stream, cl_event *ocl_event)
{
    cl_int gmx_unused cl_error;

    /* Enqueue wait */
    cl_error = clEnqueueWaitForEvents(stream, 1, ocl_event);

    assert(CL_SUCCESS == cl_error);

    /* 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 = 0;
}

/*! \brief Returns the duration in miliseconds for the command associated with the event.
 *
 * It then releases the event and sets it to 0.
 * Before calling this function, make sure the command has finished either by
 * calling clFinish or clWaitForEvents.
 * The function returns 0.0 if the input event, *ocl_event, is 0.
 * Don't use this function when more than one wait will be issued for the event.
 */
double ocl_event_elapsed_ms(cl_event *ocl_event)
{
    cl_int gmx_unused cl_error;
    cl_ulong          start_ns, end_ns;
    double            elapsed_ms;

    elapsed_ms = 0.0;
    assert(NULL != ocl_event);

    if (*ocl_event)
    {
        cl_error = clGetEventProfilingInfo(*ocl_event, CL_PROFILING_COMMAND_START,
                                           sizeof(cl_ulong), &start_ns, NULL);
        assert(CL_SUCCESS == cl_error);

        cl_error = clGetEventProfilingInfo(*ocl_event, CL_PROFILING_COMMAND_END,
                                           sizeof(cl_ulong), &end_ns, NULL);
        assert(CL_SUCCESS == cl_error);

        clReleaseEvent(*ocl_event);
        *ocl_event = 0;

        elapsed_ms = (end_ns - start_ns) / 1000000.0;
    }

    return elapsed_ms;
}

/*! \brief Launch GPU kernel

   As we execute nonbonded workload in separate queues, before launching
   the kernel we need to make sure that he following operations have completed:
   - atomdata allocation and related H2D transfers (every nstlist step);
   - pair list H2D transfer (every nstlist step);
   - shift vector H2D transfer (every nstlist step);
   - force (+shift force and energy) output clearing (every step).

   These operations are issued in the local queue at the beginning of the step
   and therefore always complete before the local kernel launch. The non-local
   kernel is launched after the local on the same device/context, so this is
   inherently scheduled after the operations in the local stream (including the
   above "misc_ops").
   However, for the sake of having a future-proof implementation, we use the
   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 nbnxn_gpu_launch_kernel(gmx_nbnxn_ocl_t               *nb,
                             const struct nbnxn_atomdata_t *nbatom,
                             int                            flags,
                             int                            iloc)
{
    cl_int               cl_error;
    int                  adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
    /* OpenCL kernel launch-related stuff */
    int                  shmem;
    size_t               local_work_size[3], global_work_size[3];
    cl_kernel            nb_kernel = NULL; /* fn pointer to the nonbonded kernel */

    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                 bCalcEner   = flags & GMX_FORCE_ENERGY;
    int                  bCalcFshift = flags & GMX_FORCE_VIRIAL;
    bool                 bDoTime     = nb->bDoTime;
    cl_uint              arg_no;

    cl_nbparam_params_t  nbparams_params;
#ifdef DEBUG_OCL
    float              * debug_buffer_h;
    size_t               debug_buffer_size;
#endif

    /* turn energy calculation always on/off (for debugging/testing only) */
    bCalcEner = (bCalcEner || always_ener) && !never_ener;

    /* 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
       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 kernel, the local x+q copy and later (not in
       this function) the stream wait, local f copyback and the f buffer
       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 (iloc == eintNonlocal && plist->nsci == 0)
    {
        return;
    }

    /* calculate the atom data index range based on locality */
    if (LOCAL_I(iloc))
    {
        adat_begin  = 0;
        adat_len    = adat->natoms_local;
    }
    else
    {
        adat_begin  = adat->natoms_local;
        adat_len    = adat->natoms - adat->natoms_local;
    }

    /* When we get here all misc operations issues in the local stream are done,
       so we record that in the local stream and wait for it in the nonlocal one. */
    if (nb->bUseTwoStreams)
    {
        if (iloc == eintLocal)
        {
            cl_error = clEnqueueMarker(stream, &(nb->misc_ops_done));
            assert(CL_SUCCESS == cl_error);
        }
        else
        {
            sync_ocl_event(stream, &(nb->misc_ops_done));
        }
    }

    /* beginning of timed HtoD section */

    /* HtoD x, q */
    ocl_copy_H2D_async(adat->xq, nbatom->x + adat_begin * 4, adat_begin*sizeof(float)*4,
                       adat_len * sizeof(float) * 4, stream, bDoTime ? (&(t->nb_h2d[iloc])) : NULL);

    if (plist->nsci == 0)
    {
        /* Don't launch an empty local kernel (is not allowed with OpenCL).
         * TODO: Separate H2D and kernel launch into separate functions.
         */
        return;
    }

    /* beginning of timed nonbonded calculation section */

    /* get the pointer to the kernel flavor we need to use */
    nb_kernel = select_nbnxn_kernel(nb,
                                    nbp->eeltype,
                                    nbp->vdwtype,
                                    bCalcEner,
                                    plist->bDoPrune || always_prune);

    /* kernel launch config */
    local_work_size[0] = CL_SIZE;
    local_work_size[1] = CL_SIZE;
    local_work_size[2] = 1;

    global_work_size[0] = plist->nsci * local_work_size[0];
    global_work_size[1] = 1 * local_work_size[1];
    global_work_size[2] = 1 * local_work_size[2];

    validate_global_work_size(global_work_size, 3, nb->dev_info);

    shmem     = calc_shmem_required();

#ifdef DEBUG_OCL
    {
        static int run_step = 1;

        if (DEBUG_RUN_STEP == run_step)
        {
            debug_buffer_size = global_work_size[0] * global_work_size[1] * global_work_size[2] * sizeof(float);
            debug_buffer_h    = (float*)calloc(1, debug_buffer_size);
            assert(NULL != debug_buffer_h);

            if (NULL == nb->debug_buffer)
            {
                nb->debug_buffer = clCreateBuffer(nb->dev_info->context, CL_MEM_READ_WRITE | CL_MEM_COPY_HOST_PTR,
                                                  debug_buffer_size, debug_buffer_h, &cl_error);

                assert(CL_SUCCESS == cl_error);
            }
        }

        run_step++;
    }
#endif
    if (debug)
    {
        fprintf(debug, "GPU launch configuration:\n\tLocal work size: %dx%dx%d\n\t"
                "Global work size : %dx%d\n\t#Super-clusters/clusters: %d/%d (%d)\n",
                (int)(local_work_size[0]), (int)(local_work_size[1]), (int)(local_work_size[2]),
                (int)(global_work_size[0]), (int)(global_work_size[1]), plist->nsci*NCL_PER_SUPERCL,
                NCL_PER_SUPERCL, plist->na_c);
    }

    fillin_ocl_structures(nbp, &nbparams_params);

    arg_no    = 0;
    cl_error  = clSetKernelArg(nb_kernel, arg_no++, sizeof(int), &(adat->ntypes));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(nbparams_params), &(nbparams_params));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->xq));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->f));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->e_lj));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->e_el));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->fshift));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->atom_types));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(adat->shift_vec));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(nbp->nbfp_climg2d));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(nbp->nbfp_comb_climg2d));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(nbp->coulomb_tab_climg2d));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(plist->sci));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(plist->cj4));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(plist->excl));
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(int), &bCalcFshift);
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, shmem, NULL);
    cl_error |= clSetKernelArg(nb_kernel, arg_no++, sizeof(cl_mem), &(nb->debug_buffer));

    assert(cl_error == CL_SUCCESS);

    if (cl_error)
    {
        printf("ClERROR! %d\n", cl_error);
    }
    cl_error = clEnqueueNDRangeKernel(stream, nb_kernel, 3, NULL, global_work_size, local_work_size, 0, NULL, bDoTime ? &(t->nb_k[iloc]) : NULL);
    assert(cl_error == CL_SUCCESS);

#ifdef DEBUG_OCL
    {
        static int run_step = 1;

        if (DEBUG_RUN_STEP == run_step)
        {
            FILE *pf;
            char  file_name[256] = {0};

            ocl_copy_D2H_async(debug_buffer_h, nb->debug_buffer, 0,
                               debug_buffer_size, stream, NULL);

            // Make sure all data has been transfered back from device
            clFinish(stream);

            printf("\nWriting debug_buffer to debug_buffer_ocl.txt...");

            sprintf(file_name, "debug_buffer_ocl_%d.txt", DEBUG_RUN_STEP);
            pf = fopen(file_name, "wt");
            assert(pf != NULL);

            fprintf(pf, "%20s", "");
            for (int j = 0; j < global_work_size[0]; j++)
            {
                char label[20];
                sprintf(label, "(wIdx=%2d thIdx=%2d)", j / local_work_size[0], j % local_work_size[0]);
                fprintf(pf, "%20s", label);
            }

            for (int i = 0; i < global_work_size[1]; i++)
            {
                char label[20];
                sprintf(label, "(wIdy=%2d thIdy=%2d)", i / local_work_size[1], i % local_work_size[1]);
                fprintf(pf, "\n%20s", label);

                for (int j = 0; j < global_work_size[0]; j++)
                {
                    fprintf(pf, "%20.5f", debug_buffer_h[i * global_work_size[0] + j]);
                }

                //fprintf(pf, "\n");
            }

            fclose(pf);

            printf(" done.\n");


            free(debug_buffer_h);
            debug_buffer_h = NULL;
        }

        run_step++;
    }
#endif
}

/*! \brief Debugging helper function */
void dump_compare_results_cj4(nbnxn_cj4_t* results, int cnt, char* out_file, char* ref_file)
{
    FILE *pf;

    pf = fopen(out_file, "wt");
    assert(pf != NULL);

    fprintf(pf, "%20s%20s%20s%20s%20s%20s%20s%20s\n",
            "cj[0]", "cj[1]", "cj[2]", "cj[3]",
            "imei[0].excl_ind", "imei[0].imask",
            "imei[1].excl_ind", "imei[1].imask");

    for (int index = 0; index < cnt; index++)
    {
        fprintf(pf, "%20d%20d%20d%20d%20d%20u%20d%20u\n",
                results[index].cj[0], results[index].cj[1], results[index].cj[2], results[index].cj[3],
                results[index].imei[0].excl_ind, results[index].imei[0].imask,
                results[index].imei[1].excl_ind, results[index].imei[1].imask);
    }

    fclose(pf);

    printf("\nWrote results to %s", out_file);

    pf = fopen(ref_file, "rt");
    if (pf)
    {
        char c;
        int  diff = 0;
        printf("\n%s file found. Comparing results...", ref_file);

        /* Skip the first line */
        c = 0;
        while (c != '\n')
        {
            if (1 != fscanf(pf, "%c", &c))
            {
                break;
            }
        }

        for (int index = 0; index < cnt; index++)
        {
            int          ref_val;
            unsigned int u_ref_val;

            for (int j = 0; j < 4; j++)
            {
                if (1 != fscanf(pf, "%20d", &ref_val))
                {
                    break;
                }

                if (ref_val != results[index].cj[j])
                {
                    printf("\nDifference for cj[%d] at index %d computed value = %d reference value = %d",
                           j, index, results[index].cj[j], ref_val);

                    diff++;
                }
            }

            for (int j = 0; j < 2; j++)
            {
                if (1 != fscanf(pf, "%20d", &ref_val))
                {
                    break;
                }

                if (ref_val != results[index].imei[j].excl_ind)
                {
                    printf("\nDifference for imei[%d].excl_ind at index %d computed value = %d reference value = %d",
                           j, index, results[index].imei[j].excl_ind, ref_val);

                    diff++;
                }

                if (1 != fscanf(pf, "%20u", &u_ref_val))
                {
                    break;
                }

                if (u_ref_val != results[index].imei[j].imask)
                {
                    printf("\nDifference for imei[%d].imask at index %d computed value = %u reference value = %u",
                           j, index, results[index].imei[j].imask, u_ref_val);

                    diff++;
                }

            }
        }

        printf("\nFinished comparing results. Total number of differences: %d", diff);
        fclose(pf);
    }
    else
    {
        printf("\n%s file not found. No comparison performed.", ref_file);
    }
}

/*! \brief Debugging helper function */
void dump_compare_results_f(float* results, int cnt, char* out_file, char* ref_file)
{
    FILE *pf;
    float cmp_eps = 0.001f;

    pf = fopen(out_file, "wt");
    assert(pf != NULL);

    for (int index = 0; index < cnt; index++)
    {
        fprintf(pf, "%15.5f\n", results[index]);
    }

    fclose(pf);

    printf("\nWrote results to %s", out_file);

    pf = fopen(ref_file, "rt");
    if (pf)
    {
        int diff = 0;
        printf("\n%s file found. Comparing results...", ref_file);
        for (int index = 0; index < cnt; index++)
        {
            float ref_val;
            if (1 != fscanf(pf, "%20f", &ref_val))
            {
                break;
            }

            if (((ref_val - results[index]) > cmp_eps) ||
                ((ref_val - results[index]) < -cmp_eps))
            {
                printf("\nDifference at index %d computed value = %15.5f reference value = %15.5f",
                       index, results[index], ref_val);

                diff++;
            }
        }

        printf("\nFinished comparing results. Total number of differences: %d", diff);
        fclose(pf);
    }
    else
    {
        printf("\n%s file not found. No comparison performed.", ref_file);
    }
}

/*! \brief
 * Debug function for dumping cj4, f and fshift buffers.
 * By default this function does nothing. To enable debugging for any of these
 * buffers, uncomment the corresponding definition inside the function:
 * DEBUG_DUMP_CJ4_OCL, DEBUG_DUMP_F_OCL, DEBUG_DUMP_FSHIFT_OCL.
 */
static
void debug_dump_cj4_f_fshift(gmx_nbnxn_ocl_t               gmx_unused *nb,
                             const struct nbnxn_atomdata_t gmx_unused *nbatom,
                             cl_command_queue              gmx_unused  stream,
                             int                           gmx_unused  adat_begin,
                             int                           gmx_unused  adat_len)
{
/* Uncomment this define to enable cj4 debugging for the first kernel run */
//#define DEBUG_DUMP_CJ4_OCL
#ifdef DEBUG_DUMP_CJ4_OCL
    {
        static int run_step = 1;

        if (DEBUG_RUN_STEP == run_step)
        {
            nbnxn_cj4_t *temp_cj4;
            int          cnt;
            size_t       size;
            char         ocl_file_name[256]  = {0};
            char         cuda_file_name[256] = {0};

            cnt      = nb->plist[0]->ncj4;
            size     = cnt * sizeof(nbnxn_cj4_t);
            temp_cj4 = (nbnxn_cj4_t*)malloc(size);

            ocl_copy_D2H_async(temp_cj4, nb->plist[0]->cj4, 0,
                               size, stream, NULL);

            // Make sure all data has been transfered back from device
            clFinish(stream);

            sprintf(ocl_file_name, "ocl_cj4_%d.txt", DEBUG_RUN_STEP);
            sprintf(cuda_file_name, "cuda_cj4_%d.txt", DEBUG_RUN_STEP);
            dump_compare_results_cj4(temp_cj4, cnt, ocl_file_name, cuda_file_name);

            free(temp_cj4);
        }

        run_step++;
    }
#endif

/* Uncomment this define to enable f debugging for the first kernel run */
//#define DEBUG_DUMP_F_OCL
#ifdef DEBUG_DUMP_F_OCL
    {
        static int run_step = 1;

        if (DEBUG_RUN_STEP == run_step)
        {
            char ocl_file_name[256]  = {0};
            char cuda_file_name[256] = {0};

            // Make sure all data has been transfered back from device
            clFinish(stream);

            sprintf(ocl_file_name, "ocl_f_%d.txt", DEBUG_RUN_STEP);
            sprintf(cuda_file_name, "cuda_f_%d.txt", DEBUG_RUN_STEP);

            dump_compare_results_f(nbatom->out[0].f + adat_begin * 3, (adat_len) * 3,
                                   ocl_file_name, cuda_file_name);
        }

        run_step++;
    }
#endif

/* Uncomment this define to enable fshift debugging for the first kernel run */
//#define DEBUG_DUMP_FSHIFT_OCL
#ifdef DEBUG_DUMP_FSHIFT_OCL
    {
        static int run_step = 1;

        if (DEBUG_RUN_STEP == run_step)
        {
            char ocl_file_name[256]  = {0};
            char cuda_file_name[256] = {0};

            // Make sure all data has been transfered back from device
            clFinish(stream);

            sprintf(ocl_file_name, "ocl_fshift_%d.txt", DEBUG_RUN_STEP);
            sprintf(cuda_file_name, "cuda_fshift_%d.txt", DEBUG_RUN_STEP);

            dump_compare_results_f((float*)(nb->nbst.fshift), SHIFTS * 3,
                                   ocl_file_name, cuda_file_name);
        }

        run_step++;
    }
#endif
}

/*! \brief
 * Launch asynchronously the download of nonbonded forces from the GPU
 * (and energies/shift forces if required).
 */
void nbnxn_gpu_launch_cpyback(gmx_nbnxn_ocl_t               *nb,
                              const struct nbnxn_atomdata_t *nbatom,
                              int                            flags,
                              int                            aloc)
{
    cl_int gmx_unused cl_error;
    int               adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
    int               iloc = -1;

    /* determine interaction locality from atom locality */
    if (LOCAL_A(aloc))
    {
        iloc = eintLocal;
    }
    else if (NONLOCAL_A(aloc))
    {
        iloc = eintNonlocal;
    }
    else
    {
        char stmp[STRLEN];
        sprintf(stmp, "Invalid atom locality passed (%d); valid here is only "
                "local (%d) or nonlocal (%d)", aloc, eatLocal, eatNonlocal);

        gmx_incons(stmp);
    }

    cl_atomdata_t   *adat    = nb->atdat;
    cl_timers_t     *t       = nb->timers;
    bool             bDoTime = nb->bDoTime;
    cl_command_queue stream  = nb->stream[iloc];

    bool             bCalcEner   = flags & GMX_FORCE_ENERGY;
    int              bCalcFshift = flags & GMX_FORCE_VIRIAL;


    /* don't launch non-local copy-back if there was no non-local work to do */
    if (iloc == eintNonlocal && nb->plist[iloc]->nsci == 0)
    {
        return;
    }

    /* calculate the atom data index range based on locality */
    if (LOCAL_A(aloc))
    {
        adat_begin  = 0;
        adat_len    = adat->natoms_local;
    }
    else
    {
        adat_begin  = adat->natoms_local;
        adat_len    = adat->natoms - adat->natoms_local;
    }

    /* beginning of timed D2H section */

    /* With DD the local D2H transfer can only start after the non-local
       has been launched. */
    if (iloc == eintLocal && nb->bUseTwoStreams)
    {
        sync_ocl_event(stream, &(nb->nonlocal_done));
    }

    /* DtoH f */
    ocl_copy_D2H_async(nbatom->out[0].f + adat_begin * 3, adat->f, adat_begin*3*sizeof(float),
                       (adat_len)* adat->f_elem_size, stream, bDoTime ? &(t->nb_d2h_f[iloc]) : NULL);

    /* 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 == eintNonlocal)
    {
        cl_error = clEnqueueMarker(stream, &(nb->nonlocal_done));
        assert(CL_SUCCESS == cl_error);
    }

    /* only transfer energies in the local stream */
    if (LOCAL_I(iloc))
    {
        /* DtoH fshift */
        if (bCalcFshift)
        {
            ocl_copy_D2H_async(nb->nbst.fshift, adat->fshift, 0,
                               SHIFTS * adat->fshift_elem_size, stream, bDoTime ? &(t->nb_d2h_fshift[iloc]) : NULL);
        }

        /* DtoH energies */
        if (bCalcEner)
        {
            ocl_copy_D2H_async(nb->nbst.e_lj, adat->e_lj, 0,
                               sizeof(float), stream, bDoTime ? &(t->nb_d2h_e_lj[iloc]) : NULL);

            ocl_copy_D2H_async(nb->nbst.e_el, adat->e_el, 0,
                               sizeof(float), stream, bDoTime ? &(t->nb_d2h_e_el[iloc]) : NULL);
        }
    }

    debug_dump_cj4_f_fshift(nb, nbatom, stream, adat_begin, adat_len);
}

/*! \brief
 * Wait for the asynchronously launched nonbonded calculations and data
 * transfers to finish.
 */
void nbnxn_gpu_wait_for_gpu(gmx_nbnxn_ocl_t *nb,
                            const nbnxn_atomdata_t gmx_unused *nbatom,
                            int flags, int aloc,
                            real *e_lj, real *e_el, rvec *fshift)
{
    /* NOTE:  only implemented for single-precision at this time */
    cl_int gmx_unused      cl_error;
    int                    i, iloc = -1;

    /* determine interaction locality from atom locality */
    if (LOCAL_A(aloc))
    {
        iloc = eintLocal;
    }
    else if (NONLOCAL_A(aloc))
    {
        iloc = eintNonlocal;
    }
    else
    {
        char stmp[STRLEN];
        sprintf(stmp, "Invalid atom locality passed (%d); valid here is only "
                "local (%d) or nonlocal (%d)", aloc, eatLocal, eatNonlocal);
        gmx_incons(stmp);
    }

    cl_plist_t                 *plist    = nb->plist[iloc];
    cl_timers_t                *timers   = nb->timers;
    struct gmx_wallclock_gpu_t *timings  = nb->timings;
    cl_nb_staging               nbst     = nb->nbst;

    bool                        bCalcEner   = flags & GMX_FORCE_ENERGY;
    int                         bCalcFshift = flags & GMX_FORCE_VIRIAL;

    /* turn energy calculation always on/off (for debugging/testing only) */
    bCalcEner = (bCalcEner || always_ener) && !never_ener;

    /* Launch wait/update timers & counters, unless doing the non-local phase
       when there is not actually work to do. This is consistent with
       nbnxn_gpu_launch_kernel.

       NOTE: if timing with multiple GPUs (streams) becomes possible, the
       counters could end up being inconsistent due to not being incremented
       on some of the nodes! */
    if (iloc == eintNonlocal && nb->plist[iloc]->nsci == 0)
    {
        return;
    }

    /* Actual sync point. Waits for everything to be finished in the command queue. TODO: Find out if a more fine grained solution is needed */
    cl_error = clFinish(nb->stream[iloc]);
    assert(CL_SUCCESS == cl_error);

    /* timing data accumulation */
    if (nb->bDoTime)
    {
        /* only increase counter once (at local F wait) */
        if (LOCAL_I(iloc))
        {
            timings->nb_c++;
            timings->ktime[plist->bDoPrune ? 1 : 0][bCalcEner ? 1 : 0].c += 1;
        }

        /* kernel timings */

        timings->ktime[plist->bDoPrune ? 1 : 0][bCalcEner ? 1 : 0].t +=
            ocl_event_elapsed_ms(timers->nb_k + iloc);

        /* X/q H2D and F D2H timings */
        timings->nb_h2d_t += ocl_event_elapsed_ms(timers->nb_h2d        + iloc);
        timings->nb_d2h_t += ocl_event_elapsed_ms(timers->nb_d2h_f      + iloc);
        timings->nb_d2h_t += ocl_event_elapsed_ms(timers->nb_d2h_fshift + iloc);
        timings->nb_d2h_t += ocl_event_elapsed_ms(timers->nb_d2h_e_el   + iloc);
        timings->nb_d2h_t += ocl_event_elapsed_ms(timers->nb_d2h_e_lj   + iloc);

        /* only count atdat and pair-list H2D at pair-search step */
        if (plist->bDoPrune)
        {
            /* atdat transfer timing (add only once, at local F wait) */
            if (LOCAL_A(aloc))
            {
                timings->pl_h2d_c++;
                timings->pl_h2d_t += ocl_event_elapsed_ms(&(timers->atdat));
            }

            timings->pl_h2d_t +=
                ocl_event_elapsed_ms(timers->pl_h2d_sci     + iloc) +
                ocl_event_elapsed_ms(timers->pl_h2d_cj4     + iloc) +
                ocl_event_elapsed_ms(timers->pl_h2d_excl    + iloc);

        }
    }

    /* add up energies and shift forces (only once at local F wait) */
    if (LOCAL_I(iloc))
    {
        if (bCalcEner)
        {
            *e_lj += *nbst.e_lj;
            *e_el += *nbst.e_el;
        }

        if (bCalcFshift)
        {
            for (i = 0; i < SHIFTS; i++)
            {
                fshift[i][0] += (nbst.fshift)[i][0];
                fshift[i][1] += (nbst.fshift)[i][1];
                fshift[i][2] += (nbst.fshift)[i][2];
            }
        }
    }

    /* turn off pruning (doesn't matter if this is pair-search step or not) */
    plist->bDoPrune = false;

}

/*! \brief Selects the Ewald kernel type, analytical or tabulated, single or twin cut-off. */
int nbnxn_gpu_pick_ewald_kernel_type(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") != NULL);
    bForceTabulatedEwald  = (getenv("GMX_OCL_NB_TAB_EWALD") != NULL);

    if (bForceAnalyticalEwald && bForceTabulatedEwald)
    {
        gmx_incons("Both analytical and tabulated Ewald OpenCL non-bonded kernels "
                   "requested through environment variables.");
    }

    /* CUDA: By default, on SM 3.0 and later use analytical Ewald, on earlier tabulated. */
    /* OpenCL: By default, use analytical Ewald, on earlier tabulated. */
    // TODO: decide if dev_info parameter should be added to recognize NVIDIA CC>=3.0 devices.
    //if ((dev_info->prop.major >= 3 || bForceAnalyticalEwald) && !bForceTabulatedEwald)
    if ((1                         || bForceAnalyticalEwald) && !bForceTabulatedEwald)
    {
        bUseAnalyticalEwald = true;

        if (debug)
        {
            fprintf(debug, "Using analytical Ewald OpenCL kernels\n");
        }
    }
    else
    {
        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") == NULL))
    {
        kernel_type = bUseAnalyticalEwald ? eelOclEWALD_ANA : eelOclEWALD_TAB;
    }
    else
    {
        kernel_type = bUseAnalyticalEwald ? eelOclEWALD_ANA_TWIN : eelOclEWALD_TAB_TWIN;
    }

    return kernel_type;
}