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lammps/lib/cuda/fix_nh_cuda.cu
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fix_nh_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_nh_cuda
#define IncludeCommonNeigh
#include "cuda_shared.h"
#include "cuda_common.h"
#include "crm_cuda_utils.cu"
#include "fix_nh_cuda_cu.h"
#include "fix_nh_cuda_kernel.cu"
void Cuda_FixNHCuda_UpdateNmax(cuda_shared_data* sdata)
{
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(debugdata) , & sdata->debugdata, 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(mass) , & sdata->atom.mass.dev_data, sizeof(V_FLOAT*) );
cudaMemcpyToSymbol(MY_CONST(type) , & sdata->atom.type .dev_data, sizeof(int*) );
cudaMemcpyToSymbol(MY_CONST(v) , & sdata->atom.v .dev_data, sizeof(V_FLOAT*) );
cudaMemcpyToSymbol(MY_CONST(x) , & sdata->atom.x .dev_data, sizeof(X_FLOAT*) );
cudaMemcpyToSymbol(MY_CONST(xhold) , & sdata->atom.xhold.dev_data, sizeof(X_FLOAT*) ); //might be moved to a neighbor record in sdata
cudaMemcpyToSymbol(MY_CONST(maxhold) , & sdata->atom.maxhold, sizeof(int) ); //might be moved to a neighbor record in sdata
cudaMemcpyToSymbol(MY_CONST(reneigh_flag), & sdata->buffer, sizeof(int*) ); //might be moved to a neighbor record in sdata
cudaMemcpyToSymbol(MY_CONST(triggerneighsq), & sdata->atom.triggerneighsq, sizeof(X_FLOAT)); //might be moved to a neighbor record in sdata
}
void Cuda_FixNHCuda_UpdateBuffer(cuda_shared_data* sdata)
{
int size=(unsigned)10*sizeof(int);
if(sdata->buffersize<size)
{
MYDBG(printf("Cuda_FixNHCuda 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*) );
cudaMemcpyToSymbol(MY_CONST(reneigh_flag), & sdata->buffer, sizeof(int*) ); //might be moved to a neighbor record in sdata
}
void Cuda_FixNHCuda_Init(cuda_shared_data* sdata, X_FLOAT dtv, V_FLOAT dtf)
{
cudaMemcpyToSymbol(MY_CONST(mass) , & sdata->atom.mass.dev_data , sizeof(V_FLOAT*) );
cudaMemcpyToSymbol(MY_CONST(dtf) , & dtf , sizeof(V_FLOAT) );
cudaMemcpyToSymbol(MY_CONST(dtv) , & dtv , sizeof(X_FLOAT) );
cudaMemcpyToSymbol(MY_CONST(triggerneighsq), &sdata->atom.triggerneighsq, sizeof(X_FLOAT) );
cudaMemcpyToSymbol(MY_CONST(dist_check), & sdata->atom.dist_check , sizeof(int) );
cudaMemcpyToSymbol(MY_CONST(rmass_flag), & sdata->atom.rmass_flag , sizeof(int) ); //
Cuda_FixNHCuda_UpdateNmax(sdata);
}
void Cuda_FixNHCuda_nh_v_press(cuda_shared_data* sdata, int groupbit, double* factor_h,int mynlocal,int p_triclinic)//mynlocal can be nfirst if firstgroup==igroup see cpp
{
timespec atime1,atime2;
clock_gettime(CLOCK_REALTIME,&atime1);
if(sdata->atom.update_nmax)
Cuda_FixNHCuda_UpdateNmax(sdata);
if(sdata->atom.update_nlocal)
cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
clock_gettime(CLOCK_REALTIME,&atime2);
sdata->cuda_timings.test1+=
atime2.tv_sec-atime1.tv_sec+1.0*(atime2.tv_nsec-atime1.tv_nsec)/1000000000;
if(sdata->buffer_new)
Cuda_FixNHCuda_UpdateBuffer(sdata);
F_FLOAT3 factor = {factor_h[0],factor_h[1],factor_h[2]};
F_FLOAT3 factor2;
if(p_triclinic) {factor2.x=factor_h[3],factor2.y=factor_h[4];factor2.z=factor_h[5];}
int3 layout=getgrid(mynlocal);
dim3 threads(layout.z, 1, 1);
dim3 grid(layout.x, layout.y, 1);
FixNHCuda_nh_v_press_Kernel<<<grid, threads>>> (groupbit,factor,p_triclinic,factor2);
cudaThreadSynchronize();
CUT_CHECK_ERROR("FixNHCuda: fix nh v_press Kernel execution failed");
}
void Cuda_FixNHCuda_nh_v_press_and_nve_v_NoBias(cuda_shared_data* sdata, int groupbit, double* factor_h,int mynlocal,int p_triclinic)//mynlocal can be nfirst if firstgroup==igroup see cpp
{
if(sdata->atom.update_nmax)
Cuda_FixNHCuda_UpdateNmax(sdata);
if(sdata->atom.update_nlocal)
cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
if(sdata->buffer_new)
Cuda_FixNHCuda_UpdateBuffer(sdata);
F_FLOAT3 factor = {factor_h[0],factor_h[1],factor_h[2]};
F_FLOAT3 factor2;
if(p_triclinic) {factor2.x=factor_h[3],factor2.y=factor_h[4];factor2.z=factor_h[5];}
int3 layout=getgrid(mynlocal);
dim3 threads(layout.z, 1, 1);
dim3 grid(layout.x, layout.y, 1);
CUT_CHECK_ERROR("FixNHCuda: fix nh v_press pre Kernel execution failed");
FixNHCuda_nh_v_press_and_nve_v_NoBias_Kernel<<<grid, threads>>> (groupbit,factor,p_triclinic,factor2);
cudaThreadSynchronize();
CUT_CHECK_ERROR("FixNHCuda: fix nh v_press Kernel execution failed");
}
void Cuda_FixNHCuda_nh_v_temp(cuda_shared_data* sdata, int groupbit, F_FLOAT factor_eta,int mynlocal)//mynlocal can be nfirst if firstgroup==igroup see cpp
{
timespec atime1,atime2;
clock_gettime(CLOCK_REALTIME,&atime1);
if(sdata->atom.update_nmax)
Cuda_FixNHCuda_UpdateNmax(sdata);
if(sdata->atom.update_nlocal)
cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
clock_gettime(CLOCK_REALTIME,&atime2);
sdata->cuda_timings.test1+=
atime2.tv_sec-atime1.tv_sec+1.0*(atime2.tv_nsec-atime1.tv_nsec)/1000000000;
if(sdata->buffer_new)
Cuda_FixNHCuda_UpdateBuffer(sdata);
int3 layout=getgrid(mynlocal);
dim3 threads(layout.z, 1, 1);
dim3 grid(layout.x, layout.y, 1);
FixNHCuda_nh_v_temp_Kernel<<<grid, threads>>> (groupbit,factor_eta);
cudaThreadSynchronize();
CUT_CHECK_ERROR("FixNHCuda: fix nh v_temp Kernel execution failed");
}
void Cuda_FixNHCuda_nve_v(cuda_shared_data* sdata, int groupbit,int mynlocal)//mynlocal can be nfirst if firstgroup==igroup see cpp
{
timespec atime1,atime2;
clock_gettime(CLOCK_REALTIME,&atime1);
if(sdata->atom.update_nmax)
Cuda_FixNHCuda_UpdateNmax(sdata);
if(sdata->atom.update_nlocal)
cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
clock_gettime(CLOCK_REALTIME,&atime2);
sdata->cuda_timings.test1+=
atime2.tv_sec-atime1.tv_sec+1.0*(atime2.tv_nsec-atime1.tv_nsec)/1000000000;
if(sdata->buffer_new)
Cuda_FixNHCuda_UpdateBuffer(sdata);
int3 layout=getgrid(mynlocal);
dim3 threads(layout.z, 1, 1);
dim3 grid(layout.x, layout.y, 1);
FixNHCuda_nve_v_Kernel<<<grid, threads>>> (groupbit);
cudaThreadSynchronize();
CUT_CHECK_ERROR("FixNHCuda: nve_v Kernel execution failed");
}
void Cuda_FixNHCuda_nve_x(cuda_shared_data* sdata, int groupbit,int mynlocal)//mynlocal can be nfirst if firstgroup==igroup see cpp
{
timespec atime1,atime2;
clock_gettime(CLOCK_REALTIME,&atime1);
if(sdata->atom.update_nmax)
Cuda_FixNHCuda_UpdateNmax(sdata);
if(sdata->atom.update_nlocal)
cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
clock_gettime(CLOCK_REALTIME,&atime2);
sdata->cuda_timings.test1+=
atime2.tv_sec-atime1.tv_sec+1.0*(atime2.tv_nsec-atime1.tv_nsec)/1000000000;
if(sdata->buffer_new)
Cuda_FixNHCuda_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));
FixNHCuda_nve_x_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("FixNHCuda: nve_x Kernel execution failed");
}
void Cuda_FixNHCuda_nve_v_and_nh_v_press_NoBias(cuda_shared_data* sdata,int groupbit, double* factor_h, int mynlocal,int p_triclinic)//mynlocal can be nfirst if firstgroup==igroup see cpp
{
if(sdata->atom.update_nmax)
Cuda_FixNHCuda_UpdateNmax(sdata);
if(sdata->atom.update_nlocal)
cudaMemcpyToSymbol(MY_CONST(nlocal) , & sdata->atom.nlocal , sizeof(int));
if(sdata->buffer_new)
Cuda_FixNHCuda_UpdateBuffer(sdata);
F_FLOAT3 factor = {factor_h[0],factor_h[1],factor_h[2]};
F_FLOAT3 factor2;
if(p_triclinic) {factor2.x=factor_h[3],factor2.y=factor_h[4];factor2.z=factor_h[5];}
int3 layout=getgrid(mynlocal);
dim3 threads(layout.z, 1, 1);
dim3 grid(layout.x, layout.y, 1);
FixNHCuda_nve_v_and_nh_v_press_NoBias_Kernel<<<grid, threads>>> (groupbit,factor,p_triclinic,factor2);
cudaThreadSynchronize();
CUT_CHECK_ERROR("FixNHCuda__nve_v_and_nh_v_press_NoBias: Kernel execution failed");
}
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