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pair_tersoff_cuda.cu
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Tue, Nov 12, 12:33

pair_tersoff_cuda.cu
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/* ----------------------------------------------------------------------
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_AP(box_size) , box_size , sizeof(X_FLOAT) * 3);
cudaMemcpyToSymbol(MY_AP(cuda_ntypes) , &cuda_ntypes , sizeof(unsigned));
cudaMemcpyToSymbol(MY_AP(virial) , &sdata->pair.virial.dev_data , sizeof(ENERGY_FLOAT*));
cudaMemcpyToSymbol(MY_AP(eng_vdwl) , &sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_FLOAT*));
cudaMemcpyToSymbol(MY_AP(periodicity) , sdata->domain.periodicity , sizeof(int) * 3);
cudaMemcpyToSymbol(MY_AP(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);
}

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