/* ---------------------------------------------------------------------- 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_CFLOAT)); dim3 threads(layout.z, 1, 1); dim3 grid(layout.x, layout.y, 1); int size = (unsigned)(layout.y * layout.x) * 7 * sizeof(ENERGY_CFLOAT); if(sdata->buffersize < size) { MYDBG(printf("Cuda_PairGranHookeCuda Resizing Buffer at %p with %i kB to\n", sdata->buffer, 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_AP(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_AP(neighbor_maxlocal) , & sneighlist->firstneigh.dim[0] , sizeof(unsigned)); //cudaMemcpyToSymbol(MY_AP(firstneigh), & sneighlist->firstneigh.dev_data, sizeof(int*) ); cudaMemcpyToSymbol(MY_AP(ilist) , & sneighlist->ilist .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(inum) , & sneighlist->inum , sizeof(int)); cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int)); cudaMemcpyToSymbol(MY_AP(nall) , & sdata->atom.nall , sizeof(int)); cudaMemcpyToSymbol(MY_AP(nmax) , & sdata->atom.nmax , sizeof(int)); cudaMemcpyToSymbol(MY_AP(numneigh) , & sneighlist->numneigh .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(neighbors) , & sneighlist->neighbors .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(type) , & sdata->atom.type .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(tag) , & sdata->atom.tag .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(mask) , & sdata->atom.mask .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(f) , & sdata->atom.f .dev_data, sizeof(F_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(x) , & sdata->atom.x .dev_data, sizeof(X_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(x_type) , & sdata->atom.x_type .dev_data, sizeof(X_CFLOAT4*)); cudaMemcpyToSymbol(MY_AP(v_radius) , & sdata->atom.v_radius .dev_data, sizeof(V_CFLOAT4*)); cudaMemcpyToSymbol(MY_AP(omega_rmass), & sdata->atom.omega_rmass.dev_data, sizeof(V_CFLOAT4*)); cudaMemcpyToSymbol(MY_AP(torque) , & sdata->atom.torque .dev_data, sizeof(F_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(maxneighbors), &sneighlist->maxneighbors , sizeof(int)); cudaMemcpyToSymbol(MY_AP(eatom) , & sdata->atom.eatom .dev_data, sizeof(ENERGY_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(vatom) , & sdata->atom.vatom .dev_data, sizeof(ENERGY_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(debugdata) , & sdata->debugdata , sizeof(int*)); cudaMemcpyToSymbol(MY_AP(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_CFLOAT) * cuda_ntypes2; F_CFLOAT coeffs1[cuda_ntypes2]; coeffs1[0] = (F_CFLOAT) sdata->pair.coeff1[0][0]; coeffs1[1] = (F_CFLOAT) sdata->pair.coeff1[0][1]; coeffs1[2] = (F_CFLOAT) sdata->pair.coeff1[1][0]; F_CFLOAT coeffs3[cuda_ntypes2]; coeffs3[0] = (F_CFLOAT) sdata->pair.coeff1[1][1]; F_CFLOAT coeffs2[cuda_ntypes2]; coeffs2[0] = (F_CFLOAT) sdata->pair.coeff2[0][0]; coeffs2[1] = (F_CFLOAT) sdata->pair.coeff2[0][1]; X_CFLOAT 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_AP(box_size) , box_size , sizeof(X_CFLOAT) * 3); cudaMemcpyToSymbol(MY_AP(cuda_ntypes), & cuda_ntypes , sizeof(unsigned)); cudaMemcpyToSymbol(MY_AP(coeff1) , coeffs1 , n); cudaMemcpyToSymbol(MY_AP(coeff2) , coeffs2 , n); cudaMemcpyToSymbol(MY_AP(coeff3) , coeffs3 , n); cudaMemcpyToSymbol(MY_AP(virial) , &sdata->pair.virial.dev_data , sizeof(ENERGY_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(eng_vdwl) , &sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(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_AP(nlocal) , & sdata->atom.nlocal , sizeof(int)); cudaMemcpyToSymbol(MY_AP(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_CFLOAT), 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_CFLOAT)*threads.x);) CUT_CHECK_ERROR("Cuda_PairGranHookeCuda: (no binning) pre pair lj cut Kernel problems before kernel invocation"); PairGranHookeCuda_Kernel <<< grid, threads, sharedperproc* sizeof(ENERGY_CFLOAT)*threads.x>>> (eflag, vflag, eflag_atom, vflag_atom, (int**)sneighlist->firstneigh.dev_data, sneighlist->binned_id , (F_CFLOAT) sdata->pair.coeff1[0][0], (F_CFLOAT) sdata->pair.coeff1[1][0], (F_CFLOAT) sdata->pair.coeff1[1][1], (F_CFLOAT) 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) <<< grid, threads, threads.x* sizeof(ENERGY_CFLOAT)>>>(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