forked from lijiext/lammps
80 lines
2.7 KiB
Plaintext
80 lines
2.7 KiB
Plaintext
/* ----------------------------------------------------------------------
|
|
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
|