CUDA kernels for switched LJ

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_cuda / nbnxn_cuda_kernels.cuh

diff --git a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
index 8f8c53efe75d658c3abb65348746c5766ae446de..555ec573252497beab1357b7391e4a42c9d3d743 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
@@ -34,8 +34,9 @@
  */
 
 /*! \internal \file
- *  This header has the sole purpose of generating kernels for the supported
- *  electrostatics types: cut-off, reaction-field, Ewald, and tabulated Ewald.
+ *  This header has the sole purpose of generating kernels for the combinations of
+ *  supported electrostatics types (cut-off, reaction-field, analytical and
+ *  tabulated Ewald) and VDW types ( V shift, F switch, V swtich).
  *
  *  The Ewald kernels have twin-range cut-off versions with rcoul != rvdw which
  *  require an extra distance check to enable  PP-PME load balancing
@@ -44,50 +45,148 @@
  *  NOTE: No include fence as it is meant to be included multiple times.
  */
 
-/* Analytical plain cut-off kernels */
+/* Analytical plain cut-off electrostatics kernels
+ */
 #define EL_CUTOFF
+
+/* V shift */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_CUTOFF
+#undef NB_KERNEL_FUNC_NAME
+/* F switch */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
 #undef NB_KERNEL_FUNC_NAME
 
-/* Analytical reaction-field kernels */
+#undef EL_CUTOFF
+
+/* Analytical reaction-field kernels
+ */
 #define EL_RF
+
+/* V shift */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_RF
 #undef NB_KERNEL_FUNC_NAME
+/* F switch */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
+#undef EL_RF
+
 
 /* Analytical Ewald interaction kernels
  */
 #define EL_EWALD_ANA
+
+/* V shift */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD_ANA
 #undef NB_KERNEL_FUNC_NAME
+/* F switch */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
+#undef EL_EWALD_ANA
+
+
 
 /* Analytical Ewald interaction kernels with twin-range cut-off
  */
 #define EL_EWALD_ANA
-#define VDW_CUTOFF_CHECK
+#define LJ_CUTOFF_CHECK
+
+/* V shift */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD_ANA
-#undef VDW_CUTOFF_CHECK
+#undef NB_KERNEL_FUNC_NAME
+/* F switch */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
 #undef NB_KERNEL_FUNC_NAME
 
+#undef EL_EWALD_ANA
+#undef LJ_CUTOFF_CHECK
+
+
+
 /* Tabulated Ewald interaction kernels */
 #define EL_EWALD_TAB
+
+/* V shift */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD_TAB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
 #undef NB_KERNEL_FUNC_NAME
 
+#undef EL_EWALD_TAB
+
+
 /* Tabulated Ewald interaction kernels with twin-range cut-off */
 #define EL_EWALD_TAB
-#define VDW_CUTOFF_CHECK
+#define LJ_CUTOFF_CHECK
+
+/* V shift */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD_TAB
-#undef VDW_CUTOFF_CHECK
 #undef NB_KERNEL_FUNC_NAME
+/* F switch */
+#define LJ_FORCE_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJFsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_FORCE_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+/* V switch */
+#define LJ_POT_SWITCH
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJPsw ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_POT_SWITCH
+#undef NB_KERNEL_FUNC_NAME
+
+#undef EL_EWALD_TAB
+#undef LJ_CUTOFF_CHECK