/* ---------------------------------------------------------------------- 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 MY_PREFIX fix_nve_cuda #define IncludeCommonNeigh #include "cuda_shared.h" #include "cuda_common.h" #include "crm_cuda_utils.cu" #include "fix_nve_cuda_cu.h" #include "fix_nve_cuda_kernel.cu" void Cuda_FixNVECuda_UpdateNmax(cuda_shared_data* sdata) { cudaMemcpyToSymbol(MY_AP(f) , & sdata->atom.f .dev_data, sizeof(F_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(mask) , & sdata->atom.mask .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int)); cudaMemcpyToSymbol(MY_AP(nmax) , & sdata->atom.nmax , sizeof(int)); cudaMemcpyToSymbol(MY_AP(rmass) , & sdata->atom.rmass.dev_data, sizeof(V_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(mass) , & sdata->atom.mass.dev_data , sizeof(V_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(type) , & sdata->atom.type .dev_data, sizeof(int*)); cudaMemcpyToSymbol(MY_AP(v) , & sdata->atom.v .dev_data, sizeof(V_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(x) , & sdata->atom.x .dev_data, sizeof(X_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(xhold) , & sdata->atom.xhold.dev_data, sizeof(X_CFLOAT*)); //might be moved to a neighbor record in sdata cudaMemcpyToSymbol(MY_AP(maxhold) , & sdata->atom.maxhold, sizeof(int)); //might be moved to a neighbor record in sdata cudaMemcpyToSymbol(MY_AP(reneigh_flag), & sdata->buffer, sizeof(int*)); //might be moved to a neighbor record in sdata cudaMemcpyToSymbol(MY_AP(triggerneighsq), & sdata->atom.triggerneighsq, sizeof(X_CFLOAT)); //might be moved to a neighbor record in sdata } void Cuda_FixNVECuda_UpdateBuffer(cuda_shared_data* sdata) { int size = (unsigned)10 * sizeof(int); if(sdata->buffersize < size) { MYDBG(printf("Cuda_FixNVECuda Resizing Buffer at %p with %i kB to\n", sdata->buffer, sdata->buffersize);) CudaWrapper_FreeCudaData(sdata->buffer, sdata->buffersize); sdata->buffer = CudaWrapper_AllocCudaData(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*)); cudaMemcpyToSymbol(MY_AP(reneigh_flag), & sdata->buffer, sizeof(int*)); //might be moved to a neighbor record in sdata } void Cuda_FixNVECuda_Init(cuda_shared_data* sdata, X_CFLOAT dtv, V_CFLOAT dtf) { cudaMemcpyToSymbol(MY_AP(mass) , & sdata->atom.mass.dev_data , sizeof(V_CFLOAT*)); cudaMemcpyToSymbol(MY_AP(dtf) , & dtf , sizeof(V_CFLOAT)); cudaMemcpyToSymbol(MY_AP(dtv) , & dtv , sizeof(X_CFLOAT)); cudaMemcpyToSymbol(MY_AP(triggerneighsq), &sdata->atom.triggerneighsq, sizeof(X_CFLOAT)); cudaMemcpyToSymbol(MY_AP(dist_check), & sdata->atom.dist_check , sizeof(int)); cudaMemcpyToSymbol(MY_AP(rmass_flag), & sdata->atom.rmass_flag , sizeof(int)); // Cuda_FixNVECuda_UpdateNmax(sdata); } void Cuda_FixNVECuda_InitialIntegrate(cuda_shared_data* sdata, int groupbit, int mynlocal)//mynlocal can be nfirst if firstgroup==igroup see cpp { if(sdata->atom.update_nmax) Cuda_FixNVECuda_UpdateNmax(sdata); if(sdata->atom.update_nlocal) cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int)); if(sdata->buffer_new) Cuda_FixNVECuda_UpdateBuffer(sdata); int3 layout = getgrid(mynlocal); dim3 threads(layout.z, 1, 1); dim3 grid(layout.x, layout.y, 1); cudaMemset(sdata->buffer, 0, sizeof(int)); FixNVECuda_InitialIntegrate_Kernel <<< grid, threads>>> (groupbit); cudaThreadSynchronize(); int reneigh_flag; cudaMemcpy((void*)(&reneigh_flag), sdata->buffer, sizeof(int), cudaMemcpyDeviceToHost); sdata->atom.reneigh_flag += reneigh_flag; CUT_CHECK_ERROR("Cuda_FixNVECuda_InitialIntegrate_N: fix nve initial integrate Kernel execution failed"); } void Cuda_FixNVECuda_FinalIntegrate(cuda_shared_data* sdata, int groupbit, int mynlocal)//mynlocal can be nfirst if firstgroup==igroup see cpp { if(sdata->atom.update_nmax) Cuda_FixNVECuda_UpdateNmax(sdata); if(sdata->atom.update_nlocal) cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int)); if(sdata->buffer_new) Cuda_FixNVECuda_UpdateBuffer(sdata); #ifdef CUDA_USE_BINNING dim3 grid(sdata->domain.bin_dim[0], sdata->domain.bin_dim[1] * sdata->domain.bin_neighbors[2], 1); dim3 threads(sdata->domain.bin_nmax, 1, 1); FixNVECuda_FinalIntegrate_Kernel <<< grid, threads>>> (groupbit); cudaThreadSynchronize(); CUT_CHECK_ERROR("Cuda_FixNVECuda_FinalIntegrate: fix nve final integrate (binning) Kernel execution failed"); #else int3 layout = getgrid(mynlocal); dim3 threads(layout.z, 1, 1); dim3 grid(layout.x, layout.y, 1); FixNVECuda_FinalIntegrate_Kernel <<< grid, threads>>> (groupbit); cudaThreadSynchronize(); CUT_CHECK_ERROR("Cuda_FixNVECuda_FinalIntegrate: fix nve final integrate Kernel execution failed"); #endif }