| version 1.1 | version 1.2 |
|---|
| |
| #include "PatchTypes.h" | #include "PatchTypes.h" |
| #include "CudaUtils.h" | #include "CudaUtils.h" |
| #include "ComputeNonbondedUtil.h" | #include "ComputeNonbondedUtil.h" |
| | #include "CudaNonbondedTables.h" |
| #include "CudaTileListKernel.h" | #include "CudaTileListKernel.h" |
| #include "CudaComputeNonbondedKernel.h" | #include "CudaComputeNonbondedKernel.h" |
| #include "CudaComputeGBISKernel.h" | #include "CudaComputeGBISKernel.h" |
| |
| | |
| // Node lock | // Node lock |
| CmiNodeLock lock; | CmiNodeLock lock; |
| // List of patch indices on each rank | |
| std::vector< std::vector<int> > rankPatches; | |
| // List of local PEs that have patches | // List of local PEs that have patches |
| std::vector<int> pes; | std::vector<int> pes; |
| | // List of patch indices on each rank |
| | std::vector< std::vector<int> > rankPatches; |
| // Master Pe = Pe where this Compute and reduction lives | // Master Pe = Pe where this Compute and reduction lives |
| int masterPe; | int masterPe; |
| | |
| |
| void forceDoneSetCallback(); | void forceDoneSetCallback(); |
| void updateComputes(); | void updateComputes(); |
| void buildExclusions(); | void buildExclusions(); |
| void buildVdwCoefTable(); | |
| void buildForceAndEnergyTables(int tableSize); | |
| void skipPatch(int i); | void skipPatch(int i); |
| void openBox(int i); | void openBox(int i); |
| void reallocateArrays(); | void reallocateArrays(); |
| |
| // void writeXYZ(const char* filename); | // void writeXYZ(const char* filename); |
| | |
| public: | public: |
| CudaComputeNonbonded(ComputeID c, int deviceID, bool doStreaming); | CudaComputeNonbonded(ComputeID c, int deviceID, CudaNonbondedTables& cudaNonbondedTables, bool doStreaming); |
| ~CudaComputeNonbonded(); | ~CudaComputeNonbonded(); |
| void registerComputeSelf(ComputeID cid, PatchID pid); | void registerComputeSelf(ComputeID cid, PatchID pid); |
| void registerComputePair(ComputeID cid, PatchID* pid, int* trans); | void registerComputePair(ComputeID cid, PatchID* pid, int* trans); |
| |
| virtual void patchReady(PatchID, int doneMigration, int seq); | virtual void patchReady(PatchID, int doneMigration, int seq); |
| virtual void gbisP2PatchReady(PatchID, int seq); | virtual void gbisP2PatchReady(PatchID, int seq); |
| virtual void gbisP3PatchReady(PatchID, int seq); | virtual void gbisP3PatchReady(PatchID, int seq); |
| void buildTables(); | |
| }; | }; |
| | |
| #endif // NAMD_CUDA | #endif // NAMD_CUDA |