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lammps/src/USER-CUDA/fix_addforce_cuda.cpp
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fix_addforce_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_addforce_cuda.h"
#include "fix_addforce_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "domain.h"
#include "cuda.h"
#include "memory.h"
#include "cuda_modify_flags.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixAddForceCuda::FixAddForceCuda(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 addforce/cuda command");
scalar_flag = 1;
vector_flag = 1;
size_vector = 3;
global_freq = 1;
extscalar = 1;
extvector = 1;
xvalue = atof(arg[3]);
yvalue = atof(arg[4]);
zvalue = atof(arg[5]);
// optional args
iregion = -1;
int iarg = 6;
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce/cuda command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1) error->all(FLERR,"Fix addforce/cuda region ID does not exist");
iarg += 2;
} else error->all(FLERR,"Illegal fix addforce/cuda command");
}
if(iregion!=-1) error->all(FLERR,"Error: fix addforce/cuda does not currently support 'region' option");
force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
cu_foriginal = NULL;
}
/* ---------------------------------------------------------------------- */
int FixAddForceCuda::setmask()
{
int mask = 0;
mask |= POST_FORCE_CUDA;
mask |= THERMO_ENERGY_CUDA;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE_CUDA;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixAddForceCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_FLOAT, x> (foriginal,4);
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
/* ---------------------------------------------------------------------- */
void FixAddForceCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixAddForceCuda::setup\n"); )
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixAddForceCuda_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: FixAddForceCuda::setup done\n"); )
}
/* ---------------------------------------------------------------------- */
void FixAddForceCuda::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixAddForceCuda::post_force(int vflag)
{
MYDBG( printf("# CUDA: FixAddForceCuda::postforce start\n"); )
force_flag = 0;
cu_foriginal->memset_device(0);
Cuda_FixAddForceCuda_PostForce(&cuda->shared_data, groupbit, xvalue, yvalue,zvalue,(F_FLOAT*) cu_foriginal->dev_data());
cu_foriginal->download();
}
/* ---------------------------------------------------------------------- */
void FixAddForceCuda::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == nlevels_respa-1) post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixAddForceCuda::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
potential energy of added force
------------------------------------------------------------------------- */
double FixAddForceCuda::compute_scalar()
{
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[0];
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double FixAddForceCuda::compute_vector(int n)
{
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[n+1];
}
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