CUDA PME kernels with analytical Ewald correction

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

diff --git a/src/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh b/src/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
index 64c1008eb76e8450a394b5cf87905abd69fbc8d2..78aaa0dd462da74ee493616b65096f2781736189 100644 (file)
--- a/src/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
+++ b/src/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
@@ -37,15 +37,17 @@
  */
 
 /*! \file
- *  This header has the sole purpose of generating kernels for the different
- *  type of electrostatics supported: Cut-off, Reaction-Field, and Ewald/PME;
- *  the latter has a twin-range cut-off version (rcoul!=rvdw) which enables
- *  PME tuning (otherwise in the Verlet scheme rcoul==rvdw).
+ *  This header has the sole purpose of generating kernels for the supported
+ *  electrostatics types: cut-off, reaction-field, Ewald, and tabulated Ewald.
  *
- *  (No include fence as it is meant to be included multiple times.)
+ *  The Ewald kernels have twin-range cut-off versions with rcoul != rvdw which
+ *  require an extra distance check to enable  PP-PME load balancing
+ *  (otherwise, by default rcoul == rvdw).
+ *
+ *  NOTE: No include fence as it is meant to be included multiple times.
  */
 
-/* Cut-Off */
+/* Analytical plain cut-off kernels */
 #define EL_CUTOFF
 #define NB_KERNEL_FUNC_NAME(x,...) x##_cutoff##__VA_ARGS__
 #include "nbnxn_cuda_kernel_legacy.cuh"
@@ -53,7 +55,7 @@
 #undef EL_CUTOFF
 #undef NB_KERNEL_FUNC_NAME
 
-/* Reaction-Field */
+/* Analytical reaction-field kernels */
 #define EL_RF
 #define NB_KERNEL_FUNC_NAME(x,...) x##_rf##__VA_ARGS__
 #include "nbnxn_cuda_kernel_legacy.cuh"
@@ -61,20 +63,40 @@
 #undef EL_RF
 #undef NB_KERNEL_FUNC_NAME
 
-/* Ewald */
-#define EL_EWALD
+/* Analytical Ewald interaction kernels
+ * NOTE: no legacy kernels with analytical Ewald.
+ */
+#define EL_EWALD_ANA
 #define NB_KERNEL_FUNC_NAME(x,...) x##_ewald##__VA_ARGS__
-#include "nbnxn_cuda_kernel_legacy.cuh"
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD
+#undef EL_EWALD_ANA
 #undef NB_KERNEL_FUNC_NAME
 
-/* Ewald with twin-range cut-off */
-#define EL_EWALD
+/* Analytical Ewald interaction kernels with twin-range cut-off
+ * NOTE: no legacy kernels with analytical Ewald.
+ */
+#define EL_EWALD_ANA
 #define VDW_CUTOFF_CHECK
 #define NB_KERNEL_FUNC_NAME(x,...) x##_ewald_twin##__VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef EL_EWALD_ANA
+#undef VDW_CUTOFF_CHECK
+#undef NB_KERNEL_FUNC_NAME
+
+/* Tabulated Ewald interaction kernels */
+#define EL_EWALD_TAB
+#define NB_KERNEL_FUNC_NAME(x,...) x##_ewald_tab##__VA_ARGS__
+#include "nbnxn_cuda_kernel_legacy.cuh"
+#include "nbnxn_cuda_kernel.cuh"
+#undef EL_EWALD_TAB
+#undef NB_KERNEL_FUNC_NAME
+
+/* Tabulated Ewald interaction kernels with twin-range cut-off */
+#define EL_EWALD_TAB
+#define VDW_CUTOFF_CHECK
+#define NB_KERNEL_FUNC_NAME(x,...) x##_ewald_tab_twin##__VA_ARGS__
 #include "nbnxn_cuda_kernel_legacy.cuh"
 #include "nbnxn_cuda_kernel.cuh"
-#undef EL_EWALD
+#undef EL_EWALD_TAB
 #undef VDW_CUTOFF_CHECK
 #undef NB_KERNEL_FUNC_NAME