forked from lijiext/lammps
127 lines
3.7 KiB
Plaintext
127 lines
3.7 KiB
Plaintext
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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extern __shared__ ENERGY_FLOAT sharedmem[];
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static inline __device__ void PairVirialCompute_A_Kernel(int eflag,int vflag,int coulflag=0)
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{
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__syncthreads();
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ENERGY_FLOAT* shared=sharedmem;
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if(eflag)
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{
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reduceBlock(shared);
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shared+=blockDim.x;
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if(coulflag)
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{
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reduceBlock(shared);
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shared+=blockDim.x;
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}
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}
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if(vflag)
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{
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reduceBlock(shared + 0 * blockDim.x);
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reduceBlock(shared + 1 * blockDim.x);
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reduceBlock(shared + 2 * blockDim.x);
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reduceBlock(shared + 3 * blockDim.x);
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reduceBlock(shared + 4 * blockDim.x);
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reduceBlock(shared + 5 * blockDim.x);
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}
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if(threadIdx.x == 0)
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{
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shared=sharedmem;
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ENERGY_FLOAT* buffer = (ENERGY_FLOAT*) _buffer;
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if(eflag)
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{
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buffer[blockIdx.x * gridDim.y + blockIdx.y] = ENERGY_F(0.5)*shared[0];
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shared+=blockDim.x; buffer+=gridDim.x * gridDim.y;
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if(coulflag)
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{
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buffer[blockIdx.x * gridDim.y + blockIdx.y] = ENERGY_F(0.5)*shared[0];
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shared+=blockDim.x; buffer+=gridDim.x * gridDim.y;
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}
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}
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if(vflag)
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{
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buffer[blockIdx.x * gridDim.y + blockIdx.y + 0 * gridDim.x * gridDim.y] = ENERGY_F(0.5)*shared[0 * blockDim.x];
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buffer[blockIdx.x * gridDim.y + blockIdx.y + 1 * gridDim.x * gridDim.y] = ENERGY_F(0.5)*shared[1 * blockDim.x];
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buffer[blockIdx.x * gridDim.y + blockIdx.y + 2 * gridDim.x * gridDim.y] = ENERGY_F(0.5)*shared[2 * blockDim.x];
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buffer[blockIdx.x * gridDim.y + blockIdx.y + 3 * gridDim.x * gridDim.y] = ENERGY_F(0.5)*shared[3 * blockDim.x];
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buffer[blockIdx.x * gridDim.y + blockIdx.y + 4 * gridDim.x * gridDim.y] = ENERGY_F(0.5)*shared[4 * blockDim.x];
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buffer[blockIdx.x * gridDim.y + blockIdx.y + 5 * gridDim.x * gridDim.y] = ENERGY_F(0.5)*shared[5 * blockDim.x];
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}
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}
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__syncthreads();
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}
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__global__ void MY_AP(PairVirialCompute_reduce)(int n)
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{
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sharedmem[threadIdx.x] = ENERGY_F(0.0);
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ENERGY_FLOAT sum = ENERGY_F(0.0);
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ENERGY_FLOAT* buf = (ENERGY_FLOAT*) _buffer;
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buf = &buf[blockIdx.x * n];
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//if(blockIdx.x==2) buf=&buf[n];
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for(int i = 0; i < n; i += blockDim.x)
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{
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sharedmem[threadIdx.x] = (i + threadIdx.x < n) ? buf[i + threadIdx.x] : ENERGY_F(0.0);
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__syncthreads();
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reduceBlock(sharedmem);
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if(threadIdx.x == 0) sum += sharedmem[0];
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}
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if(threadIdx.x==0)
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{
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if(gridDim.x == 1) //evdwl
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{
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_eng_vdwl[0]+=sum;
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}
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if(gridDim.x == 2) //evdwl + ecoul only
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{
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if(blockIdx.x==0)
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_eng_vdwl[0]+=sum;
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else
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_eng_coul[0]+=sum;
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}
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if(gridDim.x == 6) //virial
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{
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_virial[blockIdx.x] += sum;
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}
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if(gridDim.x == 7) //evdwl+virial
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{
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if(blockIdx.x==0)
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_eng_vdwl[0]+=sum;
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else _virial[blockIdx.x-1] += sum;
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}
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if(gridDim.x == 8) //evdwl+ecoul+virial
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{
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if(blockIdx.x==0)
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_eng_vdwl[0]+=sum;
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else
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if(blockIdx.x==1)
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_eng_coul[0]+=sum;
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else
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_virial[blockIdx.x-2] += sum;
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}
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}
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}
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