Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/lib/cuda/pair_lj_charmm_coul_charmm_cuda.cu
c191cb296b29lammm-master-deprecated

Last Change
Raw File

pair_lj_charmm_coul_charmm_cuda.cu
View Options

/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#include <stdio.h>
#define _lj1 MY_AP(coeff1_gm)
#define _lj2 MY_AP(coeff2_gm)
#define _lj3 MY_AP(coeff3_gm)
#define _lj4 MY_AP(coeff4_gm)
#include "pair_lj_charmm_coul_charmm_cuda_cu.h"
#include "pair_lj_charmm_coul_charmm_cuda_kernel_nc.cu"
#include <time.h>
void Cuda_PairLJCharmmCoulCharmmCuda_Init(cuda_shared_data* sdata, F_FLOAT cut_coul_innersq, F_FLOAT denom_lj_inv, F_FLOAT denom_coul_inv)
{
Cuda_Pair_Init_AllStyles(sdata, 4, true, true, true);
cudaMemcpyToSymbol(MY_AP(cut_coul_innersq_global) , &cut_coul_innersq , sizeof(F_FLOAT));
cudaMemcpyToSymbol(MY_AP(denom_lj_inv) , &denom_lj_inv , sizeof(F_FLOAT));
cudaMemcpyToSymbol(MY_AP(denom_coul_inv) , &denom_coul_inv , sizeof(F_FLOAT));
return;
}
void Cuda_PairLJCharmmCoulCharmmCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist, int eflag, int vflag,
int eflag_atom, int vflag_atom, F_FLOAT denom_lj, F_FLOAT cut_coul_innersq, F_FLOAT denom_coul)
{
static short init = 0;
if(! init) {
init = 1;
Cuda_PairLJCharmmCoulCharmmCuda_Init(sdata, cut_coul_innersq, 1.0 / denom_lj, 1.0 / denom_coul);
}
dim3 grid, threads;
int sharedperproc;
Cuda_Pair_PreKernel_AllStyles(sdata, sneighlist, eflag, vflag, grid, threads, sharedperproc, true, 192);
cudaStream_t* streams = (cudaStream_t*) CudaWrapper_returnStreams();
if(sdata->pair.use_block_per_atom)
Pair_Kernel_BpA<PAIR_LJ_CHARMM, COUL_CHARMM, DATA_NONE>
<<< grid, threads, sharedperproc* sizeof(ENERGY_FLOAT)*threads.x, streams[1]>>> (eflag, vflag, eflag_atom, vflag_atom);
else
Pair_Kernel_TpA<PAIR_LJ_CHARMM, COUL_CHARMM, DATA_NONE>
<<< grid, threads, sharedperproc* sizeof(ENERGY_FLOAT)*threads.x, streams[1]>>> (eflag, vflag, eflag_atom, vflag_atom);
Cuda_Pair_PostKernel_AllStyles(sdata, grid, sharedperproc, eflag, vflag);
}
#undef _lj1
#undef _lj2
#undef _lj3
#undef _lj4
c4science · Help