Page MenuHomec4science
Files F87810978

pair_tersoff_cuda.cu
No OneTemporary
Actions

File Metadata

Created
Tue, Oct 15, 02:45

pair_tersoff_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>
#include "pair_tersoff_cuda_cu.h"
__device__ __constant__ Param_Float params[MANYBODY_NPAIR*MANYBODY_NPAIR*MANYBODY_NPAIR];
__device__ __constant__ F_FLOAT* _glob_zeta_ij; //zeta_ij
__device__ __constant__ F_FLOAT4* _glob_r_ij; //r_ij (x,y,z,r^2) for pairs within force cutoff
__device__ __constant__ bool _zbl; //is tersoff zbl?
#include "pair_tersoff_cuda_kernel_nc.cu"
#include <time.h>
void Cuda_PairTersoffCuda_Init(cuda_shared_data* sdata,Param_Float* params_host,void* map_host, void* elem2param_host,int nelements_h,bool zbl)
{
unsigned cuda_ntypes = sdata->atom.ntypes + 1;
X_FLOAT box_size[3] =
{
sdata->domain.subhi[0] - sdata->domain.sublo[0],
sdata->domain.subhi[1] - sdata->domain.sublo[1],
sdata->domain.subhi[2] - sdata->domain.sublo[2]
};
cudaMemcpyToSymbol(MY_CONST(box_size) , box_size , sizeof(X_FLOAT)*3);
cudaMemcpyToSymbol(MY_CONST(cuda_ntypes) ,&cuda_ntypes , sizeof(unsigned) );
cudaMemcpyToSymbol(MY_CONST(virial) ,&sdata->pair.virial.dev_data , sizeof(ENERGY_FLOAT*) );
cudaMemcpyToSymbol(MY_CONST(eng_vdwl) ,&sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_FLOAT*) );
cudaMemcpyToSymbol(MY_CONST(periodicity) , sdata->domain.periodicity , sizeof(int)*3 );
cudaMemcpyToSymbol(MY_CONST(collect_forces_later), &sdata->pair.collect_forces_later , sizeof(int) );
cudaMemcpyToSymbol("params", params_host , sizeof(Param_Float)*nelements_h*nelements_h*nelements_h );
cudaMemcpyToSymbol("elem2param",elem2param_host , sizeof(int)*nelements_h*nelements_h*nelements_h );
cudaMemcpyToSymbol("map",map_host , sizeof(int)*cuda_ntypes );
cudaMemcpyToSymbol("nelements",&nelements_h, sizeof(int));
cudaMemcpyToSymbol("_zbl",&zbl,sizeof(bool));
}
void Cuda_PairTersoffCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist, int eflag, int vflag,int eflag_atom,int vflag_atom)
{
static F_FLOAT* glob_zeta_ij=NULL;
static int glob_zeta_ij_size=0;
static F_FLOAT4* glob_r_ij=NULL;
static int* glob_numneigh_red=NULL;
static int* glob_neighbors_red=NULL;
static int* glob_neightype_red=NULL;
if(glob_zeta_ij_size < sdata->atom.nall*sneighlist->maxneighbors*sizeof(F_FLOAT))
{
glob_zeta_ij_size = sdata->atom.nall*sneighlist->maxneighbors*sizeof(F_FLOAT);
cudaFree(glob_zeta_ij);
cudaFree(glob_r_ij);
cudaFree(glob_numneigh_red);
cudaFree(glob_neighbors_red);
cudaFree(glob_neightype_red);
cudaMalloc(&glob_zeta_ij,glob_zeta_ij_size);
cudaMalloc(&glob_r_ij,glob_zeta_ij_size*4);
cudaMalloc(&glob_numneigh_red,sdata->atom.nall*sizeof(int));
cudaMalloc(&glob_neighbors_red,sdata->atom.nall*sneighlist->maxneighbors*sizeof(int));
cudaMalloc(&glob_neightype_red,sdata->atom.nall*sneighlist->maxneighbors*sizeof(int));
cudaMemcpyToSymbol("_glob_numneigh_red", &glob_numneigh_red , sizeof(int*) );
cudaMemcpyToSymbol("_glob_neighbors_red", &glob_neighbors_red , sizeof(int*) );
cudaMemcpyToSymbol("_glob_neightype_red", &glob_neightype_red , sizeof(int*) );
cudaMemcpyToSymbol("_glob_r_ij", &glob_r_ij , sizeof(F_FLOAT4*) );
cudaMemcpyToSymbol("_glob_zeta_ij", &glob_zeta_ij , sizeof(F_FLOAT*) );
}
dim3 grid,threads;
int sharedperproc;
Cuda_Pair_PreKernel_AllStyles(sdata, sneighlist, eflag, vflag, grid, threads, sharedperproc,false,64);
cudaStream_t* streams = (cudaStream_t*) CudaWrapper_returnStreams();
dim3 grid2;
if(sdata->atom.nall<=256*64000){
grid2.x = (sdata->atom.nall+255)/256;
grid2.y = 1;
} else {
grid2.x = (sdata->atom.nall+256*128-1)/(256*128);
grid2.y = 128;
}
grid2.z = 1;
dim3 threads2;
threads2.x = 256;
threads2.y = 1;
threads2.z = 1;
timespec time1,time2;
//pre-calculate all neighbordistances and zeta_ij
clock_gettime(CLOCK_REALTIME,&time1);
Pair_Tersoff_Kernel_TpA_RIJ<<<grid2, threads2,0,streams[1]>>>
();
cudaThreadSynchronize();
Pair_Tersoff_Kernel_TpA_ZetaIJ<<<grid2, threads2,0,streams[1]>>>
();
cudaThreadSynchronize();
clock_gettime(CLOCK_REALTIME,&time2);
sdata->cuda_timings.test1+=
time2.tv_sec-time1.tv_sec+1.0*(time2.tv_nsec-time1.tv_nsec)/1000000000;
clock_gettime(CLOCK_REALTIME,&time1);
//actual force calculation
unsigned int sharedsize=(sharedperproc*sizeof(ENERGY_FLOAT)+4*sizeof(F_FLOAT))*threads.x; //extra 4 floats per thread used to reduce register pressure
if(eflag)
{
if(vflag)
Pair_Tersoff_Kernel_TpA<1,1><<<grid, threads,sharedsize,streams[1]>>>
(eflag_atom,vflag_atom);
else
Pair_Tersoff_Kernel_TpA<1,0><<<grid, threads,sharedsize,streams[1]>>>
(eflag_atom,vflag_atom);
}
else
{
if(vflag)
Pair_Tersoff_Kernel_TpA<0,1><<<grid, threads,sharedsize,streams[1]>>>
(eflag_atom,vflag_atom);
else
Pair_Tersoff_Kernel_TpA<0,0><<<grid, threads,sharedsize,streams[1]>>>
(eflag_atom,vflag_atom);
}
cudaThreadSynchronize();
clock_gettime(CLOCK_REALTIME,&time2);
sdata->cuda_timings.test2+=
time2.tv_sec-time1.tv_sec+1.0*(time2.tv_nsec-time1.tv_nsec)/1000000000;
Cuda_Pair_PostKernel_AllStyles(sdata, grid, sharedperproc, eflag, vflag);
}

Event Timeline

c4science · Help