/* ---------------------------------------------------------------------- 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 #define _kn MY_AP(coeff1) //[0] #define _kt MY_AP(coeff1) //[1] #define _gamman MY_AP(coeff1) //[2] #define _gammat MY_AP(coeff3) //[0] #define _xmu MY_AP(coeff2) //[0] #define _dampflag MY_AP(coeff2) //[1] #include "pair_gran_hooke_cuda_cu.h" #include "pair_gran_hooke_cuda_kernel_nc.cu" #include void Cuda_PairGranHookeCuda_UpdateBuffer(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist) { CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: before updateBuffer failed"); int3 layout=getgrid(sneighlist->inum,7*sizeof(ENERGY_FLOAT)); dim3 threads(layout.z, 1, 1); dim3 grid(layout.x, layout.y, 1); int size=(unsigned)(layout.y*layout.x)*7*sizeof(ENERGY_FLOAT); if(sdata->buffersizebuffer,sdata->buffersize);) if(sdata->buffer!=NULL) cudaFree(sdata->buffer); cudaMalloc((void**)&sdata->buffer,size); sdata->buffersize=size; sdata->buffer_new++; MYDBG(printf("New buffer at %p with %i kB\n",sdata->buffer,sdata->buffersize);) } cudaMemcpyToSymbol(MY_CONST(buffer), & sdata->buffer, sizeof(int*) ); CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: updateBuffer failed"); } void Cuda_PairGranHookeCuda_UpdateNmax(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist) { CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: before updateNmax failed"); cudaMemcpyToSymbol(MY_CONST(neighbor_maxlocal) , & sneighlist->firstneigh.dim[0] , sizeof(unsigned) ); //cudaMemcpyToSymbol(MY_CONST(firstneigh), & sneighlist->firstneigh.dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(ilist) , & sneighlist->ilist .dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(inum) , & sneighlist->inum , sizeof(int) ); cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int) ); cudaMemcpyToSymbol(MY_CONST(nall) , & sdata->atom.nall , sizeof(int) ); cudaMemcpyToSymbol(MY_CONST(nmax) , & sdata->atom.nmax , sizeof(int) ); cudaMemcpyToSymbol(MY_CONST(numneigh) , & sneighlist->numneigh .dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(neighbors) , & sneighlist->neighbors .dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(type) , & sdata->atom.type .dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(tag) , & sdata->atom.tag .dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(mask) , & sdata->atom.mask .dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(f) , & sdata->atom.f .dev_data, sizeof(F_FLOAT*) ); cudaMemcpyToSymbol(MY_CONST(x) , & sdata->atom.x .dev_data, sizeof(X_FLOAT*) ); cudaMemcpyToSymbol(MY_CONST(x_type) , & sdata->atom.x_type .dev_data, sizeof(X_FLOAT4*) ); cudaMemcpyToSymbol(MY_CONST(v_radius) , & sdata->atom.v_radius .dev_data, sizeof(V_FLOAT4*) ); cudaMemcpyToSymbol(MY_CONST(omega_rmass),& sdata->atom.omega_rmass.dev_data,sizeof(V_FLOAT4*) ); cudaMemcpyToSymbol(MY_CONST(torque) , & sdata->atom.torque .dev_data, sizeof(F_FLOAT*) ); cudaMemcpyToSymbol(MY_CONST(maxneighbors),&sneighlist->maxneighbors , sizeof(int) ); cudaMemcpyToSymbol(MY_CONST(eatom) , & sdata->atom.eatom .dev_data, sizeof(ENERGY_FLOAT*) ); cudaMemcpyToSymbol(MY_CONST(vatom) , & sdata->atom.vatom .dev_data, sizeof(ENERGY_FLOAT*) ); cudaMemcpyToSymbol(MY_CONST(debugdata) , & sdata->debugdata , sizeof(int*) ); cudaMemcpyToSymbol(MY_CONST(freeze_group_bit) , & sdata->pair.freeze_group_bit, sizeof(int) ); CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: updateNmax failed"); } void Cuda_PairGranHookeCuda_Init(cuda_shared_data* sdata) { // !! LAMMPS indexes atom types starting with 1 !! unsigned cuda_ntypes = sdata->atom.ntypes + 2; if(cuda_ntypes*cuda_ntypes > CUDA_MAX_TYPES2) printf("# CUDA: Cuda_PairGranHookeCuda_Init: you need %u types. this is more than %u " "(assumed at compile time). re-compile with -DCUDA_MAX_TYPES_PLUS_ONE=32 " "or ajust this in cuda_common.h\n", cuda_ntypes, CUDA_MAX_TYPES_PLUS_ONE-1); unsigned cuda_ntypes2 = cuda_ntypes * cuda_ntypes; unsigned n = sizeof(F_FLOAT) * cuda_ntypes2; F_FLOAT coeffs1[cuda_ntypes2]; coeffs1[0]= (F_FLOAT) sdata->pair.coeff1[0][0]; coeffs1[1]= (F_FLOAT) sdata->pair.coeff1[0][1]; coeffs1[2]= (F_FLOAT) sdata->pair.coeff1[1][0]; F_FLOAT coeffs3[cuda_ntypes2]; coeffs3[0]= (F_FLOAT) sdata->pair.coeff1[1][1]; F_FLOAT coeffs2[cuda_ntypes2]; coeffs2[0]= (F_FLOAT) sdata->pair.coeff2[0][0]; coeffs2[1]= (F_FLOAT) sdata->pair.coeff2[0][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] }; //printf("n: %i %i\n",n,CUDA_MAX_TYPES2); cudaMemcpyToSymbol(MY_CONST(box_size) , box_size , sizeof(X_FLOAT)*3); cudaMemcpyToSymbol(MY_CONST(cuda_ntypes), & cuda_ntypes , sizeof(unsigned) ); cudaMemcpyToSymbol(MY_CONST(coeff1) , coeffs1 , n ); cudaMemcpyToSymbol(MY_CONST(coeff2) , coeffs2 , n ); cudaMemcpyToSymbol(MY_CONST(coeff3) , coeffs3 , n ); 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 ); CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: init failed"); } void Cuda_PairGranHookeCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist, int eflag, int vflag,int eflag_atom,int vflag_atom) { //if(sdata->atom.update_nmax) Cuda_PairGranHookeCuda_UpdateNmax(sdata,sneighlist); //if(sdata->atom.update_nlocal) { cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int) ); cudaMemcpyToSymbol(MY_CONST(nall) , & sdata->atom.nall , sizeof(int) ); } //if(sdata->buffer_new) Cuda_PairGranHookeCuda_UpdateBuffer(sdata,sneighlist); BindXTypeTexture(sdata); BindVRadiusTexture(sdata); BindOmegaRmassTexture(sdata); int sharedperproc=0; if(eflag) sharedperproc+=1; if(vflag) sharedperproc+=6; int3 layout=getgrid(sneighlist->inum,sharedperproc*sizeof(ENERGY_FLOAT),128); dim3 threads(layout.z, 1, 1); dim3 grid(layout.x, layout.y, 1); // initialize only on first call static short init=0; if(! init) { init = 1; Cuda_PairGranHookeCuda_Init(sdata); } MYDBG( printf("# CUDA: Cuda_PairGranHookeCuda: kernel start eflag: %i vflag: %i config: %i %i %i %i\n",eflag,vflag,grid.x,grid.y, threads.x,sharedperproc*sizeof(ENERGY_FLOAT)*threads.x); ) CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: (no binning) pre pair lj cut Kernel problems before kernel invocation"); PairGranHookeCuda_Kernel<<>> (eflag, vflag,eflag_atom,vflag_atom,(int**)sneighlist->firstneigh.dev_data,sneighlist->binned_id ,(F_FLOAT) sdata->pair.coeff1[0][0],(F_FLOAT) sdata->pair.coeff1[1][0],(F_FLOAT) sdata->pair.coeff1[1][1],(F_FLOAT) sdata->pair.coeff2[0][0]); cudaThreadSynchronize(); CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: (no binning) pair lj cut Kernel execution failed"); if(eflag||vflag) { int n=grid.x*grid.y; grid.x=sharedperproc; grid.y=1; threads.x=256; MY_AP(PairVirialCompute_reduce)<<>>(n); cudaThreadSynchronize(); CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: (no binning) virial compute Kernel execution failed"); } MYDBG( printf("# CUDA: Cuda_PairGranHookeCoulLongCuda: kernel done\n"); ) } #undef _kn #undef _kt #undef _gamman #undef _gammat #undef _xmu #undef _dampflag