Merge release-4-6 into master

[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 a18f905bbf8a03c31bdfeebc198d6a4442a61b89..c8566a12ece804dd4ae5f8631012f507d9cb8357 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
@@ -34,15 +34,17 @@
  */
 
 /*! \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"
@@ -50,7 +52,7 @@
 #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"
@@ -58,20 +60,40 @@
 #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