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37 * This header has the sole purpose of generating kernels for the combinations of
38 * supported electrostatics types (cut-off, reaction-field, analytical and
39 * tabulated Ewald) and VDW types ( V shift, F switch, V swtich).
41 * The Ewald kernels have twin-range cut-off versions with rcoul != rvdw which
42 * require an extra distance check to enable PP-PME load balancing
43 * (otherwise, by default rcoul == rvdw).
45 * NOTE: No include fence as it is meant to be included multiple times.
48 /* Analytical plain cut-off electrostatics kernels
53 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJ ## __VA_ARGS__
54 #include "nbnxn_cuda_kernel.cuh"
55 #undef NB_KERNEL_FUNC_NAME
57 #define LJ_FORCE_SWITCH
58 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJFsw ## __VA_ARGS__
59 #include "nbnxn_cuda_kernel.cuh"
60 #undef LJ_FORCE_SWITCH
61 #undef NB_KERNEL_FUNC_NAME
64 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJPsw ## __VA_ARGS__
65 #include "nbnxn_cuda_kernel.cuh"
67 #undef NB_KERNEL_FUNC_NAME
71 /* Analytical reaction-field kernels
76 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJ ## __VA_ARGS__
77 #include "nbnxn_cuda_kernel.cuh"
78 #undef NB_KERNEL_FUNC_NAME
80 #define LJ_FORCE_SWITCH
81 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJFsw ## __VA_ARGS__
82 #include "nbnxn_cuda_kernel.cuh"
83 #undef LJ_FORCE_SWITCH
84 #undef NB_KERNEL_FUNC_NAME
87 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJPsw ## __VA_ARGS__
88 #include "nbnxn_cuda_kernel.cuh"
90 #undef NB_KERNEL_FUNC_NAME
95 /* Analytical Ewald interaction kernels
100 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJ ## __VA_ARGS__
101 #include "nbnxn_cuda_kernel.cuh"
102 #undef NB_KERNEL_FUNC_NAME
104 #define LJ_FORCE_SWITCH
105 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJFsw ## __VA_ARGS__
106 #include "nbnxn_cuda_kernel.cuh"
107 #undef LJ_FORCE_SWITCH
108 #undef NB_KERNEL_FUNC_NAME
110 #define LJ_POT_SWITCH
111 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJPsw ## __VA_ARGS__
112 #include "nbnxn_cuda_kernel.cuh"
114 #undef NB_KERNEL_FUNC_NAME
120 /* Analytical Ewald interaction kernels with twin-range cut-off
123 #define LJ_CUTOFF_CHECK
126 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJ ## __VA_ARGS__
127 #include "nbnxn_cuda_kernel.cuh"
128 #undef NB_KERNEL_FUNC_NAME
130 #define LJ_FORCE_SWITCH
131 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJFsw ## __VA_ARGS__
132 #include "nbnxn_cuda_kernel.cuh"
133 #undef LJ_FORCE_SWITCH
134 #undef NB_KERNEL_FUNC_NAME
136 #define LJ_POT_SWITCH
137 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJPsw ## __VA_ARGS__
138 #include "nbnxn_cuda_kernel.cuh"
140 #undef NB_KERNEL_FUNC_NAME
143 #undef LJ_CUTOFF_CHECK
147 /* Tabulated Ewald interaction kernels */
151 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJ ## __VA_ARGS__
152 #include "nbnxn_cuda_kernel.cuh"
153 #undef NB_KERNEL_FUNC_NAME
155 #define LJ_FORCE_SWITCH
156 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJFsw ## __VA_ARGS__
157 #include "nbnxn_cuda_kernel.cuh"
158 #undef LJ_FORCE_SWITCH
159 #undef NB_KERNEL_FUNC_NAME
161 #define LJ_POT_SWITCH
162 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJPsw ## __VA_ARGS__
163 #include "nbnxn_cuda_kernel.cuh"
165 #undef NB_KERNEL_FUNC_NAME
170 /* Tabulated Ewald interaction kernels with twin-range cut-off */
172 #define LJ_CUTOFF_CHECK
175 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJ ## __VA_ARGS__
176 #include "nbnxn_cuda_kernel.cuh"
177 #undef NB_KERNEL_FUNC_NAME
179 #define LJ_FORCE_SWITCH
180 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJFsw ## __VA_ARGS__
181 #include "nbnxn_cuda_kernel.cuh"
182 #undef LJ_FORCE_SWITCH
183 #undef NB_KERNEL_FUNC_NAME
185 #define LJ_POT_SWITCH
186 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJPsw ## __VA_ARGS__
187 #include "nbnxn_cuda_kernel.cuh"
189 #undef NB_KERNEL_FUNC_NAME
192 #undef LJ_CUTOFF_CHECK