forked from lijiext/lammps
276 lines
11 KiB
Plaintext
276 lines
11 KiB
Plaintext
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/* ----------------------------------------------------------------------
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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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#define MY_PREFIX fix_shake_cuda
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#include "cuda_shared.h"
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#include "cuda_common.h"
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#include "crm_cuda_utils.cu"
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#include "fix_shake_cuda_cu.h"
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#include "cuda_pair_virial_kernel_nc.cu"
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#define _shake_atom MY_AP(shake_atom)
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#define _shake_type MY_AP(shake_type)
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#define _shake_flag MY_AP(shake_flag)
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#define _xshake MY_AP(xshake)
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#define _dtfsq MY_AP(dtfsq)
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#define _bond_distance MY_AP(bond_distance)
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#define _angle_distance MY_AP(angle_distance)
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#define _max_iter MY_AP(max_iter)
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#define _tolerance MY_AP(tolerance)
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__device__ __constant__ int* _shake_atom;
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__device__ __constant__ int* _shake_type;
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__device__ __constant__ int* _shake_flag;
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__device__ __constant__ X_FLOAT3* _xshake;
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__device__ __constant__ F_FLOAT _dtfsq;
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__device__ __constant__ X_FLOAT* _bond_distance;
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__device__ __constant__ X_FLOAT* _angle_distance;
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__device__ __constant__ int _max_iter;
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__device__ __constant__ X_FLOAT _tolerance;
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#include "fix_shake_cuda_kernel.cu"
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void Cuda_FixShakeCuda_UpdateNmax(cuda_shared_data* sdata)
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{
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cudaMemcpyToSymbol(MY_CONST(x) , & sdata->atom.x .dev_data, sizeof(X_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(v) , & sdata->atom.v .dev_data, sizeof(V_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(f) , & sdata->atom.f .dev_data, sizeof(F_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(mask) , & sdata->atom.mask .dev_data, sizeof(int*) );
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cudaMemcpyToSymbol(MY_CONST(tag) , & sdata->atom.tag .dev_data, sizeof(int*) );
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cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int) );
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cudaMemcpyToSymbol(MY_CONST(nmax) , & sdata->atom.nmax , sizeof(int) );
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cudaMemcpyToSymbol(MY_CONST(rmass) , & sdata->atom.rmass.dev_data, sizeof(V_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(type) , & sdata->atom.type .dev_data, sizeof(int*) );
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cudaMemcpyToSymbol(MY_CONST(map_array), & sdata->atom.map_array .dev_data, sizeof(int*) );
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cudaMemcpyToSymbol(MY_CONST(vatom) , & sdata->atom.vatom.dev_data, sizeof(ENERGY_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(debugdata), & sdata->debugdata , sizeof(int*) );
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}
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void Cuda_FixShakeCuda_UpdateDomain(cuda_shared_data* sdata)
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{
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cudaMemcpyToSymbol(MY_CONST(periodicity), sdata->domain.periodicity , sizeof(int)*3 );
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cudaMemcpyToSymbol(MY_CONST(prd) , sdata->domain.prd , sizeof(X_FLOAT)*3 );
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cudaMemcpyToSymbol(MY_CONST(triclinic) , &sdata->domain.triclinic , sizeof(int) );
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cudaMemcpyToSymbol(MY_CONST(h) , sdata->domain.h , sizeof(X_FLOAT)*6 );
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}
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void Cuda_FixShakeCuda_UpdateBuffer(cuda_shared_data* sdata,int size)
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{
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if(sdata->buffersize<size)
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{
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MYDBG(printf("Cuda_FixShakeCuda Resizing Buffer at %p with %i kB to\n",sdata->buffer,sdata->buffersize);)
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CudaWrapper_FreeCudaData(sdata->buffer,sdata->buffersize);
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sdata->buffer = CudaWrapper_AllocCudaData(size);
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sdata->buffersize=size;
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sdata->buffer_new++;
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MYDBG(printf("New buffer at %p with %i kB\n",sdata->buffer,sdata->buffersize);)
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}
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cudaMemcpyToSymbol(MY_CONST(buffer) , & sdata->buffer, sizeof(int*) );
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}
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void Cuda_FixShakeCuda_Init(cuda_shared_data* sdata,X_FLOAT dtv, F_FLOAT dtfsq,
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void* shake_flag,void* shake_atom,void* shake_type, void* xshake,
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void* bond_distance,void* angle_distance,void* virial,
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int max_iter,X_FLOAT tolerance)
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{
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Cuda_FixShakeCuda_UpdateNmax(sdata);
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Cuda_FixShakeCuda_UpdateDomain(sdata);
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cudaMemcpyToSymbol(MY_CONST(shake_atom) , & shake_atom , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(shake_type) , & shake_type , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(shake_flag) , & shake_flag , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(xshake) , & xshake , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(dtv) , & dtv , sizeof(X_FLOAT));
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cudaMemcpyToSymbol(MY_CONST(dtfsq) , & dtfsq , sizeof(F_FLOAT));
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cudaMemcpyToSymbol(MY_CONST(bond_distance) , & bond_distance , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(angle_distance) , & angle_distance , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(virial) , & virial , sizeof(void*) );
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cudaMemcpyToSymbol(MY_CONST(flag) , &sdata->flag , sizeof(int*) );
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cudaMemcpyToSymbol(MY_CONST(max_iter) , &max_iter , sizeof(int) );
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cudaMemcpyToSymbol(MY_CONST(tolerance) , &tolerance , sizeof(X_FLOAT));
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if(sdata->atom.mass_host)
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cudaMemcpyToSymbol(MY_CONST(mass),& sdata->atom.mass.dev_data , sizeof(V_FLOAT*) );
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cudaMemcpyToSymbol(MY_CONST(rmass_flag), & sdata->atom.rmass_flag , sizeof(int) ); //
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cudaMemcpyToSymbol(MY_CONST(flag) , &sdata->flag, sizeof(int*));
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}
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void Cuda_FixShakeCuda_UnconstrainedUpdate(cuda_shared_data* sdata)
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{
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if(sdata->atom.update_nmax)
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Cuda_FixShakeCuda_UpdateNmax(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
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if(sdata->buffer_new)
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Cuda_FixShakeCuda_UpdateBuffer(sdata,10*sizeof(double));
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int3 layout=getgrid(sdata->atom.nlocal);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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FixShakeCuda_UnconstrainedUpdate_Kernel<<<grid, threads>>> ();
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("FixShakeCuda_UnconstrainedUpdate: Kernel execution failed");
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}
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void Cuda_FixShakeCuda_Shake(cuda_shared_data* sdata,int vflag,int vflag_atom,int* list,int nlist)
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{
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if(sdata->atom.update_nmax)
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Cuda_FixShakeCuda_UpdateNmax(sdata);
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if(sdata->domain.update)
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Cuda_FixShakeCuda_UpdateDomain(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
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int3 layout=getgrid(sdata->atom.nlocal,6*sizeof(ENERGY_FLOAT),64);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->buffer_new)
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Cuda_FixShakeCuda_UpdateBuffer(sdata,grid.x*grid.y*6*sizeof(ENERGY_FLOAT));
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BindXTypeTexture(sdata);
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FixShakeCuda_Shake_Kernel<<<grid, threads,6*threads.x*sizeof(ENERGY_FLOAT)>>> (vflag,vflag_atom,list,nlist);
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("FixShakeCuda_Shake: Kernel execution failed");
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if(vflag)
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{
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int n=grid.x*grid.y;
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grid.x=6;
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grid.y=1;
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threads.x=256;
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MY_AP(PairVirialCompute_reduce)<<<grid,threads,threads.x*sizeof(ENERGY_FLOAT)>>>(n);
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("Cuda_FixShakeCuda: (no binning) virial compute Kernel execution failed");
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}
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}
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int Cuda_FixShakeCuda_PackComm(cuda_shared_data* sdata,int n,int iswap,void* buf_send,int* pbc,int pbc_flag)
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{
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if(sdata->atom.update_nmax)
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Cuda_FixShakeCuda_UpdateNmax(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int) );
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int size=n*3*sizeof(X_FLOAT);
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if(sdata->buffer_new or (size>sdata->buffersize))
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Cuda_FixShakeCuda_UpdateBuffer(sdata,size);
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X_FLOAT dx=0.0;
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X_FLOAT dy=0.0;
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X_FLOAT dz=0.0;
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if (pbc_flag != 0) {
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if (sdata->domain.triclinic == 0) {
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dx = pbc[0]*sdata->domain.prd[0];
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dy = pbc[1]*sdata->domain.prd[1];
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dz = pbc[2]*sdata->domain.prd[2];
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} else {
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dx = pbc[0]*sdata->domain.prd[0] + pbc[5]*sdata->domain.xy + pbc[4]*sdata->domain.xz;
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dy = pbc[1]*sdata->domain.prd[1] + pbc[3]*sdata->domain.yz;
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dz = pbc[2]*sdata->domain.prd[2];
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}}
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int3 layout=getgrid(n);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->atom.nlocal>0)
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{
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cudaMemset( sdata->flag,0,sizeof(int));
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FixShakeCuda_PackComm_Kernel<<<grid, threads,0>>>((int*) sdata->comm.sendlist.dev_data,n,sdata->comm.maxlistlength,iswap,dx,dy,dz);
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cudaThreadSynchronize();
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cudaMemcpy(buf_send, sdata->buffer, n*3*sizeof(X_FLOAT), cudaMemcpyDeviceToHost);
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int aflag;
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cudaMemcpy(&aflag, sdata->flag, sizeof(int), cudaMemcpyDeviceToHost);
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if(aflag!=0) printf("aflag PackComm: %i\n",aflag);
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CUT_CHECK_ERROR("Cuda_FixShakeCuda_PackComm: Kernel execution failed");
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}
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return 3*n;
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}
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int Cuda_FixShakeCuda_PackComm_Self(cuda_shared_data* sdata,int n,int iswap,int first,int* pbc,int pbc_flag)
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{
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if(sdata->atom.update_nmax)
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Cuda_FixShakeCuda_UpdateNmax(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int) );
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int size=n*3*sizeof(X_FLOAT);
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if(sdata->buffer_new or (size>sdata->buffersize))
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Cuda_FixShakeCuda_UpdateBuffer(sdata,size);
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static int count=-1;
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count++;
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X_FLOAT dx=0.0;
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X_FLOAT dy=0.0;
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X_FLOAT dz=0.0;
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if (pbc_flag != 0) {
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if (sdata->domain.triclinic == 0) {
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dx = pbc[0]*sdata->domain.prd[0];
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dy = pbc[1]*sdata->domain.prd[1];
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dz = pbc[2]*sdata->domain.prd[2];
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} else {
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dx = pbc[0]*sdata->domain.prd[0] + pbc[5]*sdata->domain.xy + pbc[4]*sdata->domain.xz;
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dy = pbc[1]*sdata->domain.prd[1] + pbc[3]*sdata->domain.yz;
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dz = pbc[2]*sdata->domain.prd[2];
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}}
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int3 layout=getgrid(n);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->atom.nlocal>0)
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{
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FixShakeCuda_PackComm_Self_Kernel<<<grid, threads,0>>>((int*) sdata->comm.sendlist.dev_data,n,sdata->comm.maxlistlength,iswap,dx,dy,dz,first);
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("Cuda_CommCuda_PackComm_Self: Kernel execution failed");
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}
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return 3*n;
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}
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void Cuda_FixShakeCuda_UnpackComm(cuda_shared_data* sdata,int n,int first,void* buf_recv)
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{
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if(sdata->atom.update_nmax)
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Cuda_FixShakeCuda_UpdateNmax(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int) );
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int size=n*3*sizeof(X_FLOAT);
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if(sdata->buffer_new or (size>sdata->buffersize))
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Cuda_FixShakeCuda_UpdateBuffer(sdata,size);
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int3 layout=getgrid(n);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->atom.nlocal>0)
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{
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cudaMemcpy(sdata->buffer,(void*)buf_recv, n*3*sizeof(X_FLOAT), cudaMemcpyHostToDevice);
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FixShakeCuda_UnpackComm_Kernel<<<grid, threads,0>>>(n,first);
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("Cuda_FixShakeCuda_UnpackComm: Kernel execution failed");
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}
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}
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