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pair_lj_charmm_coul_charmm_cuda.cpp
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Wed, Jul 17, 15:53

pair_lj_charmm_coul_charmm_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.
Contributing author: Paul Crozier (SNL)
-----------------------------------------------------------------------
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 <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "pair_lj_charmm_coul_charmm_cuda.h"
#include "pair_lj_charmm_coul_charmm_cuda_cu.h"
#include "cuda_data.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "cuda_neigh_list.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "memory.h"
#include "error.h"
#include "user_cuda.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairLJCharmmCoulCharmmCuda::PairLJCharmmCoulCharmmCuda(LAMMPS *lmp) : PairLJCharmmCoulCharmm(lmp)
{
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..");
allocated2 = false;
cuda->shared_data.pair.cudable_force = 1;
cuda->shared_data.pair.use_block_per_atom = 0;
cuda->setSystemParams();
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void PairLJCharmmCoulCharmmCuda::allocate()
{
if(! allocated) PairLJCharmmCoulCharmm::allocate();
if(! allocated2)
{
allocated2 = true;
cuda->shared_data.pair.coeff1 = lj1;
cuda->shared_data.pair.coeff2 = lj2;
cuda->shared_data.pair.coeff3 = lj3;
cuda->shared_data.pair.coeff4 = lj4;
cuda->shared_data.pair.special_lj = force->special_lj;
cuda->shared_data.pair.special_coul = force->special_coul;
cu_lj1_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_lj2_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_lj3_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_lj4_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj4, &cuda->shared_data.pair.coeff4_gm, (atom->ntypes+1)*(atom->ntypes+1));
}
}
/* ---------------------------------------------------------------------- */
void PairLJCharmmCoulCharmmCuda::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
if(not cuda->shared_data.pair.collect_forces_later)
{
if(eflag) cuda->cu_eng_vdwl->upload();
if(eflag) cuda->cu_eng_coul->upload();
if(vflag) cuda->cu_virial->upload();
}
Cuda_PairLJCharmmCoulCharmmCuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom,denom_lj,cut_coul_innersq,denom_coul);
if(not cuda->shared_data.pair.collect_forces_later)
{
if(eflag) cuda->cu_eng_vdwl->download();
if(eflag) cuda->cu_eng_coul->download();
if(vflag) cuda->cu_virial->download();
}
}
/* ---------------------------------------------------------------------- */
void PairLJCharmmCoulCharmmCuda::settings(int narg, char **arg)
{
PairLJCharmmCoulCharmm::settings(narg, arg);
cuda->shared_data.pair.cut_global = (X_CFLOAT) cut_lj;
cuda->shared_data.pair.cut_coulsq_global = (X_CFLOAT) cut_coulsq;
cuda->shared_data.pair.cut_inner_global = (F_CFLOAT) cut_lj_inner;
}
/* ---------------------------------------------------------------------- */
void PairLJCharmmCoulCharmmCuda::coeff(int narg, char **arg)
{
PairLJCharmmCoulCharmm::coeff(narg, arg);
allocate();
}
void PairLJCharmmCoulCharmmCuda::init_style()
{
if (!atom->q_flag)
error->all(FLERR,"Pair style lj/charmm/coul/long requires atom attribute q");
// request regular or rRESPA neighbor lists
if(atom->molecular)
{
cuda->shared_data.pair.collect_forces_later = 1;
}
int irequest;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
if (cut_lj_inner >= cut_lj || cut_coul_inner >= cut_coul)
error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff");
cut_lj_innersq = cut_lj_inner * cut_lj_inner;
cut_ljsq = cut_lj * cut_lj;
cut_coul_innersq = cut_coul_inner * cut_coul_inner;
cut_coulsq = cut_coul * cut_coul;
cut_bothsq = MAX(cut_ljsq,cut_coulsq);
denom_lj = (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) *
(cut_ljsq-cut_lj_innersq);
denom_coul = (cut_coulsq-cut_coul_innersq) * (cut_coulsq-cut_coul_innersq) *
(cut_coulsq-cut_coul_innersq);
cut_coulsq = cut_coul * cut_coul;
cuda->shared_data.pair.cut_coulsq_global=cut_coulsq;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
}
void PairLJCharmmCoulCharmmCuda::init_list(int id, NeighList *ptr)
{
MYDBG(printf("# CUDA PairLJCharmmCoulCharmmCuda::init_list\n");)
PairLJCharmmCoulCharmm::init_list(id, ptr);
#ifndef CUDA_USE_BINNING
// right now we can only handle verlet (id 0), not respa
if(id == 0) cuda_neigh_list = cuda->registerNeighborList(ptr);
// see Neighbor::init() for details on lammps lists' logic
#endif
MYDBG(printf("# CUDA PairLJCharmmCoulCharmmCuda::init_list end\n");)
}
void PairLJCharmmCoulCharmmCuda::ev_setup(int eflag, int vflag)
{
int maxeatomold=maxeatom;
PairLJCharmmCoulCharmm::ev_setup(eflag,vflag);
if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_CFLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_CFLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
}

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