Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / ewald / pme_program.cl

diff --git a/src/gromacs/ewald/pme_program.cl b/src/gromacs/ewald/pme_program.cl
index 6b6aab6d2d4fc40e7b6c35bd7c3d471731a297b7..354aa12e5873ee9fdd5ae767e14d8123463e33f3 100644 (file)
--- a/src/gromacs/ewald/pme_program.cl
+++ b/src/gromacs/ewald/pme_program.cl
@@ -59,31 +59,70 @@
 #define atomsPerBlock (c_spreadWorkGroupSize / threadsPerAtom)
 #define atomsPerWarp (warp_size / threadsPerAtom)
 
-// spline/spread fused
+// spline/spread fused single grid (without FEP or FEP without energy and virial calculation at this step)
 #define computeSplines 1
 #define spreadCharges 1
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSplineAndSpreadKernel
+#define numGrids 1 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSplineAndSpreadKernelSingle
 #include "pme_spread.clh"
 #undef computeSplines
 #undef spreadCharges
+#undef numGrids
 #undef CUSTOMIZED_KERNEL_NAME
 
-// spline
+// spline on single grid (without FEP or FEP without energy and virial calculation at this step)
 #define computeSplines 1
 #define spreadCharges 0
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSplineKernel
+#define numGrids 1 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSplineKernelSingle
 #include "pme_spread.clh"
 #undef computeSplines
 #undef spreadCharges
+#undef numGrids
 #undef CUSTOMIZED_KERNEL_NAME
 
-// spread
+// spread on single grid (without FEP or FEP without energy and virial calculation at this step)
 #define computeSplines 0
 #define spreadCharges 1
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSpreadKernel
+#define numGrids 1 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSpreadKernelSingle
 #include "pme_spread.clh"
 #undef computeSplines
 #undef spreadCharges
+#undef numGrids
+#undef CUSTOMIZED_KERNEL_NAME
+
+// spline/spread fused on two grids (FEP with energy and virial calculation at this step)
+#define computeSplines 1
+#define spreadCharges 1
+#define numGrids 2 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSplineAndSpreadKernelDual
+#include "pme_spread.clh"
+#undef computeSplines
+#undef spreadCharges
+#undef numGrids
+#undef CUSTOMIZED_KERNEL_NAME
+
+// spline on two grids (FEP with energy and virial calculation at this step)
+#define computeSplines 1
+#define spreadCharges 0
+#define numGrids 2 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSplineKernelDual
+#include "pme_spread.clh"
+#undef computeSplines
+#undef spreadCharges
+#undef numGrids
+#undef CUSTOMIZED_KERNEL_NAME
+
+// spread on two grids (FEP with energy and virial calculation at this step)
+#define computeSplines 0
+#define spreadCharges 1
+#define numGrids 2 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSpreadKernelDual
+#include "pme_spread.clh"
+#undef computeSplines
+#undef spreadCharges
+#undef numGrids
 #undef CUSTOMIZED_KERNEL_NAME
 
 
@@ -94,11 +133,19 @@
 
 #define atomsPerBlock (c_gatherWorkGroupSize / threadsPerAtom)
 
-// gather
-#define CUSTOMIZED_KERNEL_NAME(x) pmeGatherKernel
+// gather using single grid
+#define numGrids 1 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeGatherKernelSingle
 #include "pme_gather.clh"
+#undef numGrids
 #undef CUSTOMIZED_KERNEL_NAME
 
+// gather using two grids
+#define numGrids 2 /* Using define to avoid a conditional inside the function. */
+#define CUSTOMIZED_KERNEL_NAME(x) pmeGatherKernelDual
+#include "pme_gather.clh"
+#undef numGrids
+#undef CUSTOMIZED_KERNEL_NAME
 
 #undef atomsPerBlock
 
@@ -108,37 +155,73 @@
 #define YZX 1
 #define XYZ 2
 
-// solve, YZX dimension order
+// solve, YZX dimension order state A
+#define gridOrdering YZX
+#define computeEnergyAndVirial 0
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveYZXKernelA
+#include "pme_solve.clh"
+#undef gridOrdering
+#undef computeEnergyAndVirial
+#undef CUSTOMIZED_KERNEL_NAME
+
+// solve with reduction, YZX dimension order state A
+#define gridOrdering YZX
+#define computeEnergyAndVirial 1
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveYZXEnergyKernelA
+#include "pme_solve.clh"
+#undef gridOrdering
+#undef computeEnergyAndVirial
+#undef CUSTOMIZED_KERNEL_NAME
+
+// solve, XYZ dimension order state A
+#define gridOrdering XYZ
+#define computeEnergyAndVirial 0
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveXYZKernelA
+#include "pme_solve.clh"
+#undef gridOrdering
+#undef computeEnergyAndVirial
+#undef CUSTOMIZED_KERNEL_NAME
+
+// solve with reduction, XYZ dimension order state A
+#define gridOrdering XYZ
+#define computeEnergyAndVirial 1
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveXYZEnergyKernelA
+#include "pme_solve.clh"
+#undef gridOrdering
+#undef computeEnergyAndVirial
+#undef CUSTOMIZED_KERNEL_NAME
+
+// solve, YZX dimension order state B
 #define gridOrdering YZX
 #define computeEnergyAndVirial 0
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveYZXKernel
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveYZXKernelB
 #include "pme_solve.clh"
 #undef gridOrdering
 #undef computeEnergyAndVirial
 #undef CUSTOMIZED_KERNEL_NAME
 
-// solve with reduction, YZX dimension order
+// solve with reduction, YZX dimension order state B
 #define gridOrdering YZX
 #define computeEnergyAndVirial 1
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveYZXEnergyKernel
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveYZXEnergyKernelB
 #include "pme_solve.clh"
 #undef gridOrdering
 #undef computeEnergyAndVirial
 #undef CUSTOMIZED_KERNEL_NAME
 
-// solve, XYZ dimension order
+// solve, XYZ dimension order state B
 #define gridOrdering XYZ
 #define computeEnergyAndVirial 0
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveXYZKernel
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveXYZKernelB
 #include "pme_solve.clh"
 #undef gridOrdering
 #undef computeEnergyAndVirial
 #undef CUSTOMIZED_KERNEL_NAME
 
-// solve with reduction, XYZ dimension order
+// solve with reduction, XYZ dimension order state B
 #define gridOrdering XYZ
 #define computeEnergyAndVirial 1
-#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveXYZEnergyKernel
+#define CUSTOMIZED_KERNEL_NAME(x) pmeSolveXYZEnergyKernelB
 #include "pme_solve.clh"
 #undef gridOrdering
 #undef computeEnergyAndVirial