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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7903 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-03-05 15:28:58 +00:00
parent 5fe50fbf26
commit 377cd52b2e
4 changed files with 29 additions and 29 deletions
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9
lib/cuda/cuda_pair.cu
View File

@ -794,6 +794,7 @@ void Cuda_Pair_PreKernel_AllStyles(cuda_shared_data* sdata, cuda_shared_neighlis
grid.x = layout.x; grid.y = layout.y; grid.z = 1;
int size=(unsigned)(layout.y*layout.x)*sharedperproc*sizeof(ENERGY_FLOAT);
if(sdata->pair.collect_forces_later) size+=(unsigned)(sdata->atom.nmax*3*sizeof(F_FLOAT));
Cuda_UpdateBuffer(sdata,size);
if(sdata->pair.use_block_per_atom)
@ -843,10 +844,10 @@ void Cuda_Pair_PostKernel_AllStyles(cuda_shared_data* sdata, dim3& grid, int& sh
#include "pair_buck_coul_cut_cuda.cu"
#include "pair_buck_coul_long_cuda.cu"
#include "pair_buck_cuda.cu"
#include "pair_cg_cmm_cuda.cu"
#include "pair_cg_cmm_coul_cut_cuda.cu"
#include "pair_cg_cmm_coul_debye_cuda.cu"
#include "pair_cg_cmm_coul_long_cuda.cu"
#include "pair_lj_sdk_cuda.cu"
#include "pair_lj_sdk_coul_cut_cuda.cu"
#include "pair_lj_sdk_coul_debye_cuda.cu"
#include "pair_lj_sdk_coul_long_cuda.cu"
#include "pair_gran_hooke_cuda.cu"
#include "pair_lj_charmm_coul_charmm_implicit_cuda.cu"
#include "pair_lj_charmm_coul_charmm_cuda.cu"

11
lib/cuda/cuda_pair_kernel.cu
View File

@ -28,9 +28,6 @@
#define A4 -1.453152027
#define A5 1.061405429
inline __device__ int sbmask(int j) {
return j >> SBBITS & 3;
}
template <const PAIR_FORCES pair_type,const COUL_FORCES coul_type,const unsigned int extended_data>
__global__ void Pair_Kernel_TpA(int eflag, int vflag,int eflag_atom,int vflag_atom)
@ -132,7 +129,7 @@ __global__ void Pair_Kernel_TpA(int eflag, int vflag,int eflag_atom,int vflag_at
fpair += PairBuckCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_CG_CMM:
fpair += PairCGCMMCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
fpair += PairLJSDKCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_LJ_CHARMM:
fpair += PairLJCharmmCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
@ -417,7 +414,7 @@ template <const PAIR_FORCES pair_type,const COUL_FORCES coul_type,const unsigned
fpair += PairBuckCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_CG_CMM:
fpair += PairCGCMMCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
fpair += PairLJSDKCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_LJ_CHARMM:
fpair += PairLJCharmmCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
@ -751,7 +748,7 @@ __global__ void Pair_Kernel_TpA_opt(int eflag, int vflag,int eflag_atom,int vfla
fpair += PairBuckCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_CG_CMM:
fpair += PairCGCMMCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
fpair += PairLJSDKCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_LJ_CHARMM:
fpair += PairLJCharmmCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
@ -1037,7 +1034,7 @@ template <const PAIR_FORCES pair_type,const COUL_FORCES coul_type,const unsigned
fpair += PairBuckCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_CG_CMM:
fpair += PairCGCMMCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
fpair += PairLJSDKCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);
break;
case PAIR_LJ_CHARMM:
fpair += PairLJCharmmCuda_Eval(rsq,itype * _cuda_ntypes + jtype,factor_lj,eflag,evdwl);

19
lib/cuda/pair_sw_cuda_kernel_nc.cu
View File

@ -389,7 +389,6 @@ __global__ void Pair_SW_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_numnei
}
}
}
__syncthreads();
}
__syncthreads();
@ -429,19 +428,21 @@ __global__ void Pair_SW_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_numnei
}
if(eflag_atom && i<_nlocal)
{
_eatom[i] += evdwl;
_eatom[i] = ENERGY_F(0.5) * evdwl;
}
if(vflag_atom && i<_nlocal)
{
_vatom[i] += ENERGY_F(0.5) * sharedV[0 * blockDim.x];
_vatom[i+_nmax] += ENERGY_F(0.5) * sharedV[1 * blockDim.x];
_vatom[i+2*_nmax] += ENERGY_F(0.5) * sharedV[2 * blockDim.x];
_vatom[i+3*_nmax] += ENERGY_F(0.5) * sharedV[3 * blockDim.x];
_vatom[i+4*_nmax] += ENERGY_F(0.5) * sharedV[4 * blockDim.x];
_vatom[i+5*_nmax] += ENERGY_F(0.5) * sharedV[5 * blockDim.x];
_vatom[i] = ENERGY_F(0.5) * sharedV[0 * blockDim.x];
_vatom[i+_nmax] = ENERGY_F(0.5) * sharedV[1 * blockDim.x];
_vatom[i+2*_nmax] = ENERGY_F(0.5) * sharedV[2 * blockDim.x];
_vatom[i+3*_nmax] = ENERGY_F(0.5) * sharedV[3 * blockDim.x];
_vatom[i+4*_nmax] = ENERGY_F(0.5) * sharedV[4 * blockDim.x];
_vatom[i+5*_nmax] = ENERGY_F(0.5) * sharedV[5 * blockDim.x];
}
if(vflagm||eflag) PairVirialCompute_A_Kernel_Template<1,1>();
if(vflagm&&eflag) PairVirialCompute_A_Kernel_Template<1,1>();
else if(eflag) PairVirialCompute_A_Kernel_Template<1,0>();
else if(vflagm) PairVirialCompute_A_Kernel_Template<0,1>();
#undef fxtmp
#undef fytmp
#undef fztmp

19
lib/cuda/pair_tersoff_cuda_kernel_nc.cu
View File

@ -994,7 +994,6 @@ __global__ void Pair_Tersoff_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_n
}
}
}
__syncthreads();
}
__syncthreads();
@ -1034,19 +1033,21 @@ __global__ void Pair_Tersoff_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_n
}
if(eflag_atom && i<_nlocal)
{
_eatom[i] += evdwl;
_eatom[i] = ENERGY_F(0.5) * evdwl;
}
if(vflag_atom && i<_nlocal)
{
_vatom[i] += ENERGY_F(0.5) * sharedV[0 * blockDim.x];
_vatom[i+_nmax] += ENERGY_F(0.5) * sharedV[1 * blockDim.x];
_vatom[i+2*_nmax] += ENERGY_F(0.5) * sharedV[2 * blockDim.x];
_vatom[i+3*_nmax] += ENERGY_F(0.5) * sharedV[3 * blockDim.x];
_vatom[i+4*_nmax] += ENERGY_F(0.5) * sharedV[4 * blockDim.x];
_vatom[i+5*_nmax] += ENERGY_F(0.5) * sharedV[5 * blockDim.x];
_vatom[i] = ENERGY_F(0.5) * sharedV[0 * blockDim.x];
_vatom[i+_nmax] = ENERGY_F(0.5) * sharedV[1 * blockDim.x];
_vatom[i+2*_nmax] = ENERGY_F(0.5) * sharedV[2 * blockDim.x];
_vatom[i+3*_nmax] = ENERGY_F(0.5) * sharedV[3 * blockDim.x];
_vatom[i+4*_nmax] = ENERGY_F(0.5) * sharedV[4 * blockDim.x];
_vatom[i+5*_nmax] = ENERGY_F(0.5) * sharedV[5 * blockDim.x];
}
if(vflagm||eflag) PairVirialCompute_A_Kernel_Template<1,1>();
if(vflagm&&eflag) PairVirialCompute_A_Kernel_Template<1,1>();
else if(eflag) PairVirialCompute_A_Kernel_Template<1,0>();
else if(vflagm) PairVirialCompute_A_Kernel_Template<0,1>();
#undef fxtmp
#undef fytmp
#undef fztmp