Fix incorrect LJ cut-off with GPU + PME tuning

[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 555ec573252497beab1357b7391e4a42c9d3d743..3bdb17f8feaf51b33c790c09f252a5243a8d0578 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
@@ -36,7 +36,8 @@
 /*! \internal \file
  *  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).
+ *  tabulated Ewald) and VDW types (cut-off + V shift, LJ-Ewald with
+ *  geometric or Lorentz-Berthelot combination rule, F switch, V switch).
  *
  *  The Ewald kernels have twin-range cut-off versions with rcoul != rvdw which
  *  require an extra distance check to enable  PP-PME load balancing
@@ -49,17 +50,29 @@
  */
 #define EL_CUTOFF
 
-/* V shift */
+/* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
 #undef NB_KERNEL_FUNC_NAME
-/* F switch */
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
 #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 */
+/* V switch LJ */
 #define LJ_POT_SWITCH
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecCut_VdwLJPsw ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
@@ -68,21 +81,34 @@
 
 #undef EL_CUTOFF
 
+
 /* Analytical reaction-field kernels
  */
 #define EL_RF
 
-/* V shift */
+/* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
 #undef NB_KERNEL_FUNC_NAME
-/* F switch */
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
 #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 */
+/* V switch LJ */
 #define LJ_POT_SWITCH
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecRF_VdwLJPsw ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
@@ -96,17 +122,29 @@
  */
 #define EL_EWALD_ANA
 
-/* V shift */
+/* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
 #undef NB_KERNEL_FUNC_NAME
-/* F switch */
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
 #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 */
+/* V switch LJ */
 #define LJ_POT_SWITCH
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEw_VdwLJPsw ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
@@ -116,23 +154,34 @@
 #undef EL_EWALD_ANA
 
 
-
 /* Analytical Ewald interaction kernels with twin-range cut-off
  */
 #define EL_EWALD_ANA
-#define LJ_CUTOFF_CHECK
+#define VDW_CUTOFF_CHECK
 
-/* V shift */
+/* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
 #undef NB_KERNEL_FUNC_NAME
-/* F switch */
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
 #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 */
+/* V switch LJ */
 #define LJ_POT_SWITCH
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJPsw ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
@@ -140,24 +189,35 @@
 #undef NB_KERNEL_FUNC_NAME
 
 #undef EL_EWALD_ANA
-#undef LJ_CUTOFF_CHECK
-
+#undef VDW_CUTOFF_CHECK
 
 
 /* Tabulated Ewald interaction kernels */
 #define EL_EWALD_TAB
 
-/* V shift */
+/* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
 #undef NB_KERNEL_FUNC_NAME
-/* F switch */
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
 #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 */
+/* V switch LJ */
 #define LJ_POT_SWITCH
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTab_VdwLJPsw ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
@@ -169,19 +229,31 @@
 
 /* Tabulated Ewald interaction kernels with twin-range cut-off */
 #define EL_EWALD_TAB
-#define LJ_CUTOFF_CHECK
+#define VDW_CUTOFF_CHECK
 
-/* V shift */
+/* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJ ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
 #undef NB_KERNEL_FUNC_NAME
-/* F switch */
+/* LJ-Ewald w geometric combination rules */
+#define LJ_EWALD_COMB_GEOM
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJEwCombGeom ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_GEOM
+#undef NB_KERNEL_FUNC_NAME
+/* LJ-Ewald w LB combination rules */
+#define LJ_EWALD_COMB_LB
+#define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJEwCombLB ## __VA_ARGS__
+#include "nbnxn_cuda_kernel.cuh"
+#undef LJ_EWALD_COMB_LB
+#undef NB_KERNEL_FUNC_NAME
+/* F switch LJ */
 #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 */
+/* V switch LJ */
 #define LJ_POT_SWITCH
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJPsw ## __VA_ARGS__
 #include "nbnxn_cuda_kernel.cuh"
@@ -189,4 +261,4 @@
 #undef NB_KERNEL_FUNC_NAME
 
 #undef EL_EWALD_TAB
-#undef LJ_CUTOFF_CHECK
+#undef VDW_CUTOFF_CHECK