version 1.1 | version 1.2 |
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void update_dHdrPrefix(const int atomStorageSize, float* dHdrPrefixH, cudaStream_t stream); | void update_dHdrPrefix(const int atomStorageSize, float* dHdrPrefixH, cudaStream_t stream); |
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void GBISphase1(CudaTileListKernel& tlKernel, const int atomStorageSize, | void GBISphase1(CudaTileListKernel& tlKernel, const int atomStorageSize, |
const float latticeX, const float latticeY, const float latticeZ, const float a_cut, float* h_psiSum, | const float3 lata, const float3 latb, const float3 latc, const float a_cut, float* h_psiSum, |
cudaStream_t stream); | cudaStream_t stream); |
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void GBISphase2(CudaTileListKernel& tlKernel, const int atomStorageSize, | void GBISphase2(CudaTileListKernel& tlKernel, const int atomStorageSize, |
const bool doEnergy, const bool doSlow, | const bool doEnergy, const bool doSlow, |
const float latticeX, const float latticeY, const float latticeZ, | const float3 lata, const float3 latb, const float3 latc, |
const float r_cut, const float scaling, const float kappa, const float smoothDist, | const float r_cut, const float scaling, const float kappa, const float smoothDist, |
const float epsilon_p, const float epsilon_s, | const float epsilon_p, const float epsilon_s, |
float4* d_forces, | float4* d_forces, |
float* h_dEdaSum, cudaStream_t stream); | float* h_dEdaSum, cudaStream_t stream); |
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void GBISphase3(CudaTileListKernel& tlKernel, const int atomStorageSize, | void GBISphase3(CudaTileListKernel& tlKernel, const int atomStorageSize, |
const float latticeX, const float latticeY, const float latticeZ, const float a_cut, | const float3 lata, const float3 latb, const float3 latc, const float a_cut, |
float4* d_forces, | float4* d_forces, |
cudaStream_t stream); | cudaStream_t stream); |
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