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lammps/src/USER-CUDA/fix_nve_cuda.cpp
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fix_nve_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include <cstdio>
#include <cstring>
#include "fix_nve_cuda.h"
#include "fix_nve_cuda_cu.h"
#include "atom.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "user_cuda.h"
#include "cuda_modify_flags.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace FixConstCuda;
/* ---------------------------------------------------------------------- */
FixNVECuda::FixNVECuda(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 (strcmp(style,"nve/sphere") != 0 && narg < 3)
error->all(FLERR,"Illegal fix nve command");
time_integrate = 1;
}
/* ---------------------------------------------------------------------- */
int FixNVECuda::setmask()
{
int mask = 0;
mask |= INITIAL_INTEGRATE_CUDA;
mask |= FINAL_INTEGRATE_CUDA;
// mask |= INITIAL_INTEGRATE_RESPA_CUDA;
// mask |= FINAL_INTEGRATE_RESPA_CUDA;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixNVECuda::init()
{
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
triggerneighsq= cuda->shared_data.atom.triggerneighsq;
cuda->neighbor_decide_by_integrator=1;
Cuda_FixNVECuda_Init(&cuda->shared_data,dtv,dtf);
}
/* ----------------------------------------------------------------------
allow for both per-type and per-atom mass
------------------------------------------------------------------------- */
void FixNVECuda::initial_integrate(int vflag)
{
if(triggerneighsq!=cuda->shared_data.atom.triggerneighsq)
{
triggerneighsq= cuda->shared_data.atom.triggerneighsq;
Cuda_FixNVECuda_Init(&cuda->shared_data,dtv,dtf);
}
int nlocal = atom->nlocal;
if(igroup == atom->firstgroup) nlocal = atom->nfirst;
Cuda_FixNVECuda_InitialIntegrate(& cuda->shared_data, groupbit,nlocal);
}
/* ---------------------------------------------------------------------- */
void FixNVECuda::final_integrate()
{
int nlocal = atom->nlocal;
if(igroup == atom->firstgroup) nlocal = atom->nfirst;
Cuda_FixNVECuda_FinalIntegrate(& cuda->shared_data, groupbit,nlocal);
}
/* ---------------------------------------------------------------------- */
void FixNVECuda::initial_integrate_respa(int vflag, int ilevel, int flag)
{
//this point should not be reached yet since RESPA is not supported
if (flag) return; // only used by NPT,NPH
dtv = step_respa[ilevel];
dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
// innermost level - NVE update of v and x
// all other levels - NVE update of v
if(ilevel == 0) initial_integrate(vflag);
else final_integrate();
}
/* ---------------------------------------------------------------------- */
void FixNVECuda::final_integrate_respa(int ilevel, int iloop)
{
//this point should not be reached yet since RESPA is not supported
dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
final_integrate();
}
/* ---------------------------------------------------------------------- */
void FixNVECuda::reset_dt()
{
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
Cuda_FixNVECuda_Init(&cuda->shared_data,dtv,dtf);
}
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