*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2012, The GROMACS development team.
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014, 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.
* the research papers on the package. Check out http://www.gromacs.org.
*/
+/*! \internal \file
+ * \brief
+ * Data types used internally in the nbnxn_cuda module.
+ *
+ * \author Szilárd Páll <pall.szilard@gmail.com>
+ * \ingroup module_mdlib
+ */
+
#ifndef NBNXN_CUDA_TYPES_H
#define NBNXN_CUDA_TYPES_H
+#include "types/interaction_const.h"
#include "types/nbnxn_pairlist.h"
#include "types/nbnxn_cuda_types_ext.h"
#include "../../gmxlib/cuda_tools/cudautils.cuh"
#if CUDA_VERSION >= 5000
#define TEXOBJ_SUPPORTED
#else /* CUDA_VERSION */
-/* This typedef allows us to define only one version of struct cu_nbparam */
+/*! This typedef allows us to define only one version of struct cu_nbparam */
typedef int cudaTextureObject_t;
#endif /* CUDA_VERSION */
extern "C" {
#endif
-/** Types of electrostatics implementations available in the CUDA non-bonded
+/*! \brief Electrostatic CUDA kernel flavors.
+ *
+ * Types of electrostatics implementations available in the CUDA non-bonded
* force kernels. These represent both the electrostatics types implemented
* by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
* enums.h) as well as encode implementation details analytical/tabulated
* Note that the cut-off and RF kernels have only analytical flavor and unlike
* in the CPU kernels, the tabulated kernels are ATM Ewald-only.
*
- * The order of pointers to different electrostatic kernels defined in
- * nbnxn_cuda.cu by the nb_default_kfunc_ptr array
- * should match the order of enumerated types below. */
-enum {
+ * The row-order of pointers to different electrostatic kernels defined in
+ * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
+ * should match the order of enumerated types below.
+ */
+enum eelCu {
eelCuCUT, eelCuRF, eelCuEWALD_TAB, eelCuEWALD_TAB_TWIN, eelCuEWALD_ANA, eelCuEWALD_ANA_TWIN, eelCuNR
};
+/*! \brief VdW CUDA kernel flavors.
+ *
+ * The enumerates values correspond to the LJ implementations in the CUDA non-bonded
+ * kernels.
+ *
+ * The column-order of pointers to different electrostatic kernels defined in
+ * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
+ * should match the order of enumerated types below.
+ */
+enum evdwCu {
+ evdwCuCUT, evdwCuFSWITCH, evdwCuPSWITCH, evdwCuNR
+};
+
/* All structs prefixed with "cu_" hold data used in GPU calculations and
* are passed to the kernels, except cu_timers_t. */
+/*! \cond */
typedef struct cu_plist cu_plist_t;
typedef struct cu_atomdata cu_atomdata_t;
typedef struct cu_nbparam cu_nbparam_t;
typedef struct cu_timers cu_timers_t;
typedef struct nb_staging nb_staging_t;
+/*! \endcond */
-/** Staging area for temporary data. The energies get downloaded here first,
- * before getting added to the CPU-side aggregate values.
+/** \internal
+ * \brief Staging area for temporary data downloaded from the GPU.
+ *
+ * The energies/shift forces get downloaded here first, before getting added
+ * to the CPU-side aggregate values.
*/
struct nb_staging
{
float3 *fshift; /**< shift forces */
};
-/** Nonbonded atom data -- both inputs and outputs. */
+/** \internal
+ * \brief Nonbonded atom data - both inputs and outputs.
+ */
struct cu_atomdata
{
int natoms; /**< number of atoms */
float4 *xq; /**< atom coordinates + charges, size natoms */
float3 *f; /**< force output array, size natoms */
- /* TODO: try float2 for the energies */
- float *e_lj, /**< LJ energy output, size 1 */
- *e_el; /**< Electrostatics energy input, size 1 */
+
+ float *e_lj; /**< LJ energy output, size 1 */
+ float *e_el; /**< Electrostatics energy input, size 1 */
float3 *fshift; /**< shift forces */
bool bShiftVecUploaded; /**< true if the shift vector has been uploaded */
};
-/** Parameters required for the CUDA nonbonded calculations. */
+/** \internal
+ * \brief Parameters required for the CUDA nonbonded calculations.
+ */
struct cu_nbparam
{
- int eeltype; /**< type of electrostatics */
-
- float epsfac; /**< charge multiplication factor */
- float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
- float two_k_rf; /**< Reaction-field electrostatics constant */
- float ewald_beta; /**< Ewald/PME parameter */
- float sh_ewald; /**< Ewald/PME correction term */
- float rvdw_sq; /**< VdW cut-off */
- float rcoulomb_sq; /**< Coulomb cut-off */
- float rlist_sq; /**< pair-list cut-off */
- float sh_invrc6; /**< LJ potential correction term */
+
+ int eeltype; /**< type of electrostatics, takes values from #eelCu */
+ int vdwtype; /**< type of VdW impl., takes values from #evdwCu */
+
+ float epsfac; /**< charge multiplication factor */
+ float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
+ float two_k_rf; /**< Reaction-field electrostatics constant */
+ float ewald_beta; /**< Ewald/PME parameter */
+ float sh_ewald; /**< Ewald/PME correction term */
+ float rcoulomb_sq; /**< Coulomb cut-off squared */
+
+ float rvdw_sq; /**< VdW cut-off squared */
+ float rvdw_switch; /**< VdW switched cut-off */
+ float rlist_sq; /**< pair-list cut-off squared */
+
+ shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
+ shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
+ switch_consts_t vdw_switch; /**< VdW switch constants */
/* Non-bonded parameters - accessed through texture memory */
float *nbfp; /**< nonbonded parameter table with C6/C12 pairs */
cudaTextureObject_t coulomb_tab_texobj; /**< texture object bound to coulomb_tab */
};
-/** Pair list data */
+/** \internal
+ * \brief Pair list data.
+ */
struct cu_plist
{
int na_c; /**< number of atoms per cluster */
done during the current step */
};
-/** CUDA events used for timing GPU kernels and H2D/D2H transfers.
+/** \internal
+ * \brief CUDA events used for timing GPU kernels and H2D/D2H transfers.
+ *
* The two-sized arrays hold the local and non-local values and should always
* be indexed with eintLocal/eintNonlocal.
*/
cudaEvent_t stop_nb_k[2]; /**< stop event non-bonded kernels (l/nl, every step) */
};
-/** Main data structure for CUDA nonbonded force calculations. */
+/** \internal
+ * \brief Main data structure for CUDA nonbonded force calculations.
+ */
struct nbnxn_cuda
{
cuda_dev_info_t *dev_info; /**< CUDA device information */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff