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