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fix_freeze_cuda.cpp
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Wed, Nov 6, 20:04

fix_freeze_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_freeze_cuda.h"
#include "fix_freeze_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "cuda.h"
#include "memory.h"
#include "modify.h"
#include "cuda_modify_flags.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixFreezeCuda::FixFreezeCuda(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 != 3) error->all(FLERR,"Illegal fix freeze command");
if (!atom->torque_flag)
error->all(FLERR,"Fix freeze requires atom attribute torque");
vector_flag = 1;
size_vector = 3;
global_freq = 1;
extvector = 1;
force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
cu_foriginal=NULL;
}
/* ---------------------------------------------------------------------- */
int FixFreezeCuda::setmask()
{
int mask = 0;
mask |= POST_FORCE_CUDA;
mask |= THERMO_ENERGY_CUDA;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixFreezeCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_FLOAT, x> (foriginal,3);
int count = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"freeze") == 0) count++;
if (count > 1) error->all(FLERR,"More than one fix freeze");
}
/* ---------------------------------------------------------------------- */
void FixFreezeCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixFreezeCuda::setup\n"); )
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixFreezeCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();
post_force(vflag);
cuda->cu_f->download();
}
MYDBG( printf("# CUDA: FixFreezeCuda::setup done\n"); )
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void FixFreezeCuda::post_force(int vflag)
{
MYDBG( printf("# CUDA: FixFreezeCuda::postforce start\n"); )
force_flag = 0;
cu_foriginal->memset_device(0);
Cuda_FixFreezeCuda_PostForce(&cuda->shared_data, groupbit, (F_FLOAT*) cu_foriginal->dev_data());
cu_foriginal->download();
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double FixFreezeCuda::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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