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