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fix_set_force_cuda.cpp
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Thu, Jul 10, 02:58

fix_set_force_cuda.cpp
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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 <cstring>
#include <cstdlib>
#include "fix_set_force_cuda.h"
#include "fix_set_force_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "force.h"
#include "user_cuda.h"
#include "memory.h"
#include "cuda_modify_flags.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace FixConstCuda;
/* ---------------------------------------------------------------------- */
FixSetForceCuda::FixSetForceCuda(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
cuda = lmp->cuda;
if(cuda == NULL)
error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
if (narg != 6) error->all(FLERR,"Illegal fix setforce/cuda command");
vector_flag = 1;
size_vector = 3;
global_freq = 1;
extvector = 1;
flagx = flagy = flagz = 1;
if (strcmp(arg[3],"NULL") == 0) flagx = 0;
else xvalue = force->numeric(FLERR,arg[3]);
if (strcmp(arg[4],"NULL") == 0) flagy = 0;
else yvalue = force->numeric(FLERR,arg[4]);
if (strcmp(arg[5],"NULL") == 0) flagz = 0;
else zvalue = force->numeric(FLERR,arg[5]);
force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
cu_foriginal=NULL;
}
/* ---------------------------------------------------------------------- */
int FixSetForceCuda::setmask()
{
int mask = 0;
mask |= POST_FORCE_CUDA;
mask |= THERMO_ENERGY_CUDA;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE_CUDA;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixSetForceCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_CFLOAT, x> (foriginal,3);
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
/* ---------------------------------------------------------------------- */
void FixSetForceCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixSetForceCuda::setup\n"); )
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixSetForceCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();
post_force(vflag);
cuda->cu_f->download();
}
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
cuda->cu_f->download();
post_force_respa(vflag,nlevels_respa-1,0);
cuda->cu_f->upload();
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
}
MYDBG( printf("# CUDA: FixSetForceCuda::setup done\n"); )
}
/* ---------------------------------------------------------------------- */
void FixSetForceCuda::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixSetForceCuda::post_force(int vflag)
{
MYDBG( printf("# CUDA: FixSetForceCuda::postforce start\n"); )
force_flag = 0;
cu_foriginal->memset_device(0);
Cuda_FixSetForceCuda_PostForce(&cuda->shared_data, groupbit, xvalue, yvalue,zvalue,(F_CFLOAT*) cu_foriginal->dev_data(),flagx,flagy,flagz);
cu_foriginal->download();
}
/* ---------------------------------------------------------------------- */
void FixSetForceCuda::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == nlevels_respa-1) post_force(vflag);
else {
cuda->cu_f->download();
cuda->cu_mask->download();
double **f = atom->f;
int *mask = atom->mask;
int nlocal = atom->nlocal;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
force_flag = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
if (flagx) f[i][0] = 0.0;
if (flagy) f[i][1] = 0.0;
if (flagz) f[i][2] = 0.0;
}
cuda->cu_f->upload();
}
}
/* ---------------------------------------------------------------------- */
void FixSetForceCuda::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double FixSetForceCuda::compute_vector(int n)
{
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[n+1];
}

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