forked from lijiext/lammps
141 lines
5.3 KiB
Plaintext
141 lines
5.3 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_sw_cuda_cu.h"
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__device__ __constant__ ParamSW_Float params_sw[MANYBODY_NPAIR*MANYBODY_NPAIR*MANYBODY_NPAIR];
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#include "pair_sw_cuda_kernel_nc.cu"
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#include <time.h>
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void Cuda_PairSWCuda_Init(cuda_shared_data* sdata,ParamSW_Float* params_host,void* map_host, void* elem2param_host,int nelements_h)
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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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{
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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_CONST(box_size) , box_size , sizeof(X_FLOAT)*3);
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cudaMemcpyToSymbol(MY_CONST(cuda_ntypes) ,&cuda_ntypes , sizeof(unsigned) );
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cudaMemcpyToSymbol(MY_CONST(virial) ,&sdata->pair.virial.dev_data , sizeof(ENERGY_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(eng_vdwl) ,&sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(periodicity) , sdata->domain.periodicity , sizeof(int)*3 );
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cudaMemcpyToSymbol(MY_CONST(collect_forces_later), &sdata->pair.collect_forces_later , sizeof(int) );
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cudaMemcpyToSymbol("params_sw", params_host , sizeof(ParamSW_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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}
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void Cuda_PairSWCuda(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 int glob_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_ij_size < sdata->atom.nall*sneighlist->maxneighbors*sizeof(F_FLOAT))
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{
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glob_ij_size = sdata->atom.nall*sneighlist->maxneighbors*sizeof(F_FLOAT);
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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_r_ij,glob_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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}
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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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timespec time1,time2;
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//pre-calculate all neighbordistances and zeta_ij
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clock_gettime(CLOCK_REALTIME,&time1);
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Pair_SW_Kernel_TpA_RIJ<<<grid2, threads2,0,streams[1]>>>();
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cudaThreadSynchronize();
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clock_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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clock_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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{
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if(vflag)
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Pair_SW_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_SW_Kernel_TpA<1,0><<<grid, threads,sharedsize,streams[1]>>>
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(eflag_atom,vflag_atom);
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}
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else
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{
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if(vflag)
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Pair_SW_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_SW_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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clock_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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