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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_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_FLOAT*));
cudaMemcpyToSymbol(MY_AP(x) , & sdata->atom.x .dev_data, sizeof(X_FLOAT*));
cudaMemcpyToSymbol(MY_AP(x_type) , & sdata->atom.x_type .dev_data, sizeof(X_FLOAT4*));
cudaMemcpyToSymbol(MY_AP(v_radius) , & sdata->atom.v_radius .dev_data, sizeof(V_FLOAT4*));
cudaMemcpyToSymbol(MY_AP(omega_rmass), & sdata->atom.omega_rmass.dev_data, sizeof(V_FLOAT4*));
cudaMemcpyToSymbol(MY_AP(torque) , & sdata->atom.torque .dev_data, sizeof(F_FLOAT*));
cudaMemcpyToSymbol(MY_AP(maxneighbors), &sneighlist->maxneighbors , sizeof(int));
cudaMemcpyToSymbol(MY_AP(eatom) , & sdata->atom.eatom .dev_data, sizeof(ENERGY_FLOAT*));
cudaMemcpyToSymbol(MY_AP(vatom) , & sdata->atom.vatom .dev_data, sizeof(ENERGY_FLOAT*));
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_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_AP(box_size) , box_size , sizeof(X_FLOAT) * 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_FLOAT*));
cudaMemcpyToSymbol(MY_AP(eng_vdwl) , &sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_FLOAT*));
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_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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