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