forked from lijiext/lammps
104 lines
3.4 KiB
Plaintext
104 lines
3.4 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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#include <stdio.h>
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#define _lj1 MY_AP(coeff1_gm)
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#define _lj2 MY_AP(coeff2_gm)
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#define _lj3 MY_AP(coeff3_gm)
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#define _lj4 MY_AP(coeff4_gm)
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#define _ljsw1 MY_AP(coeff5_gm)
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#define _ljsw2 MY_AP(coeff6_gm)
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#define _ljsw3 MY_AP(coeff7_gm)
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#define _ljsw4 MY_AP(coeff8_gm)
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#define _ljsw5 MY_AP(coeff9_gm)
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#define _cut_coul_inner_global MY_AP(cut_coul_inner_global)
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#define _coulsw1 MY_AP(coulsw1)
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#define _coulsw2 MY_AP(coulsw2)
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#define _coulsw5 MY_AP(coulsw5)
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__device__ __constant__ F_FLOAT _cut_coul_inner_global;
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__device__ __constant__ F_FLOAT _coulsw1;
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__device__ __constant__ F_FLOAT _coulsw2;
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__device__ __constant__ F_FLOAT _coulsw5;
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#include "pair_lj_gromacs_coul_gromacs_cuda_cu.h"
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#include "pair_lj_gromacs_coul_gromacs_cuda_kernel_nc.cu"
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#include <time.h>
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void Cuda_PairLJGromacsCoulGromacsCuda_Init(cuda_shared_data* sdata, F_FLOAT cut_coul_inner, F_FLOAT coulsw1, F_FLOAT coulsw2, F_FLOAT coulsw5)
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{
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Cuda_Pair_Init_AllStyles(sdata, 9, true, true, true);
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cudaMemcpyToSymbol(MY_AP(cut_coul_inner_global) , &cut_coul_inner , sizeof(F_FLOAT));
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cudaMemcpyToSymbol(MY_AP(coulsw1) , &coulsw1 , sizeof(F_FLOAT));
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cudaMemcpyToSymbol(MY_AP(coulsw2) , &coulsw2 , sizeof(F_FLOAT));
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cudaMemcpyToSymbol(MY_AP(coulsw5) , &coulsw5 , sizeof(F_FLOAT));
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return;
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}
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void Cuda_PairLJGromacsCoulGromacsCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist, int eflag, int vflag,
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int eflag_atom, int vflag_atom, F_FLOAT cut_coul_inner, F_FLOAT coulsw1, F_FLOAT coulsw2, F_FLOAT coulsw5)
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{
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static short init = 0;
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if(! init) {
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init = 1;
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Cuda_PairLJGromacsCoulGromacsCuda_Init(sdata, cut_coul_inner, coulsw1, coulsw2, coulsw5);
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}
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dim3 grid, threads;
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int sharedperproc;
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Cuda_Pair_PreKernel_AllStyles(sdata, sneighlist, eflag, vflag, grid, threads, sharedperproc, true, 192);
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cudaStream_t* streams = (cudaStream_t*) CudaWrapper_returnStreams();
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if(sdata->pair.use_block_per_atom)
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Pair_Kernel_BpA<PAIR_LJ_GROMACS, COUL_GROMACS, DATA_NONE>
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<<< grid, threads, sharedperproc* sizeof(ENERGY_FLOAT)*threads.x, streams[1]>>> (eflag, vflag, eflag_atom, vflag_atom);
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else
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Pair_Kernel_TpA<PAIR_LJ_GROMACS, COUL_GROMACS, DATA_NONE>
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<<< grid, threads, sharedperproc* sizeof(ENERGY_FLOAT)*threads.x, streams[1]>>> (eflag, vflag, eflag_atom, vflag_atom);
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Cuda_Pair_PostKernel_AllStyles(sdata, grid, sharedperproc, eflag, vflag);
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}
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#undef _lj1
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#undef _lj2
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#undef _lj3
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#undef _lj4
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#undef _ljsw1
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#undef _ljsw2
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#undef _ljsw3
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#undef _ljsw4
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#undef _ljsw5
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#undef _cut_coul_inner_global
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#undef _coulsw1
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#undef _coulsw2
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#undef _coulsw5
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