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lammps/lib/cuda/pair_gran_hooke_cuda.cu

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/* ----------------------------------------------------------------------
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 <stdio.h>
#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 <time.h>
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->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_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<<<grid, threads,sharedperproc*sizeof(ENERGY_FLOAT)*threads.x>>> (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)<<<grid,threads,threads.x*sizeof(ENERGY_FLOAT)>>>(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
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