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40 #include "gromacs/gmxlib/nrnb.h"
41 #include "gromacs/math/vectypes.h"
42 #include "gromacs/mdtypes/forcerec.h"
43 #include "gromacs/mdtypes/mdatom.h"
44 #include "gromacs/mdtypes/nblist.h"
45 #include "gromacs/utility/real.h"
51 } /* fixes auto-indentation problems */
56 * Keyword to use in C code instead of C99 `inline`.
58 * Some of the C compilers we support do not recognize the C99 keyword
59 * `inline`. This macro should be used in C code and in shared C/C++ headers
60 * to indicate a function is inlined.
61 * C++ code should use plain `inline`, as that is already in C++98.
63 #if !defined __cplusplus && defined _MSC_VER
64 #define gmx_inline __inline
67 #define gmx_inline inline
72 /* Structure to collect kernel data not available in forcerec or mdatoms structures.
73 * This is only used inside the nonbonded module.
78 const struct t_blocka *exclusions;
82 /* pointers to tables */
83 t_forcetable * table_elec;
84 t_forcetable * table_vdw;
85 t_forcetable * table_elec_vdw;
88 real * energygrp_elec;
95 nb_kernel_t (t_nblist * nlist,
98 const struct t_forcerec * fr,
99 const t_mdatoms * mdatoms,
100 nb_kernel_data_t * kernel_data,
104 /* Structure with a kernel pointer and settings. This cannot be abstract
105 * since we define the kernel list statically for each architecture in a header,
106 * and use it to set up the kernel hash functions to find kernels.
108 * The electrostatics/vdw names should be obvious and correspond to the
109 * forms of the interactions calculated in this function, and the interaction
110 * modifiers describe switch/shift and similar alterations. Geometry refers
111 * to whether this kernel calculates interactions between single particles or
112 * waters (groups of 3/4 atoms) for better performance. Finally, the VF string
113 * selects whether the kernel calculates only potential, only force, or both
115 * The allowed values for kernel interactions are described by the
116 * enumerated types gmx_nbkernel_elec and gmx_nbkernel_vdw (see types/enums.h).
117 * Note that these are deliberately NOT identical to the interactions the
118 * user can set, since some user-specified interactions will be tabulated, and
119 * Lennard-Jones and Buckingham use different kernels while their setting in
120 * the input is decided by nonbonded parameter formats rather than mdp options.
122 * The interaction modifiers are described by the eintmod enum type, while
123 * the kernel geometry is decided from the neighborlist geometry, which is
124 * described by the enum gmx_nblist_kernel_geometry (again, see types/enums.h).
127 * Note that any particular implementation of kernels might not support all of
128 * these strings. In fact, some might not be supported by any architecture yet.
129 * The whole point of using strings and hashes is that we do not have to define a
130 * unique set of strings in a single place. Thus, as long as you implement a
131 * corresponding kernel, you could in theory provide any string you want.
133 typedef struct nb_kernel_info
135 nb_kernel_t * kernelptr;
136 const char * kernelname;
137 const char * architecture; /* e.g. "C", "SSE", "AVX_256", etc. */
139 const char * electrostatics;
140 const char * electrostatics_modifier;
142 const char * vdw_modifier;
143 const char * geometry;
144 const char * other; /* Any extra info you want/need to select a kernel */
145 const char * vf; /* "PotentialAndForce", "Potential", or "Force" */
151 nb_kernel_list_add_kernels(nb_kernel_info_t * new_kernelinfo,
155 nb_kernel_list_hash_init(void);
157 /* Return a function pointer to the nonbonded kernel pointer with
158 * settings according to the text strings provided. GROMACS does not guarantee
159 * the existence of accelerated kernels for any combination, so the return value
161 * In that case, you can try a different/lower-level acceleration, and
162 * eventually you need to prepare to fall back to generic kernels or change
163 * your settings and try again.
165 * The names of the text strings are obviously meant to reflect settings in
166 * GROMACS, but inside this routine they are merely used as a set of text
167 * strings not defined here. The routine will simply compare the arguments with
168 * the contents of the corresponding strings in the nb_kernel_list_t structure.
170 * This function does not check whether the kernel in question can run on the
171 * present architecture since that would require a slow cpuid call for every
175 nb_kernel_list_findkernel(FILE * log,
176 const char * architecture,
177 const char * electrostatics,
178 const char * electrostatics_modifier,
180 const char * vdw_modifier,
181 const char * geometry,
191 #endif /* _nb_kernel_h_ */