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Viewing changes to src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp
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#include "respa.h"
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#include "memory.h"
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#include "error.h"
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#include "cuda.h"
 
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#include "user_cuda.h"
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using namespace LAMMPS_NS;
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        if(! allocated) PairLJCharmmCoulCharmm::allocate();
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        if(! allocated2)
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        {
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                cuda->accelerator(0,NULL);
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                allocated2 = true;
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                cuda->shared_data.pair.coeff1  = lj1;
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                cuda->shared_data.pair.coeff2  = lj2;
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                cuda->shared_data.pair.coeff4  = lj4;
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                cuda->shared_data.pair.special_lj  = force->special_lj;
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                cuda->shared_data.pair.special_coul  = force->special_coul;
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            cu_lj1_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
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            cu_lj2_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
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            cu_lj3_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
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            cu_lj4_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj4, &cuda->shared_data.pair.coeff4_gm, (atom->ntypes+1)*(atom->ntypes+1));
 
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            cu_lj1_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
 
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            cu_lj2_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
 
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            cu_lj3_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
 
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            cu_lj4_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj4, &cuda->shared_data.pair.coeff4_gm, (atom->ntypes+1)*(atom->ntypes+1));
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        }
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}
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void PairLJCharmmCoulCharmmCuda::settings(int narg, char **arg)
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{
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        PairLJCharmmCoulCharmm::settings(narg, arg);
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        cuda->shared_data.pair.cut_global = (X_FLOAT) cut_lj;
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        cuda->shared_data.pair.cut_coulsq_global = (X_FLOAT) cut_coulsq;
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        cuda->shared_data.pair.cut_inner_global = (F_FLOAT) cut_lj_inner;
 
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        cuda->shared_data.pair.cut_global = (X_CFLOAT) cut_lj;
 
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        cuda->shared_data.pair.cut_coulsq_global = (X_CFLOAT) cut_coulsq;
 
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        cuda->shared_data.pair.cut_inner_global = (F_CFLOAT) cut_lj_inner;
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}
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/* ---------------------------------------------------------------------- */
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  int irequest;
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           irequest = neighbor->request(this);
 
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  irequest = neighbor->request(this,instance_me);
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    neighbor->requests[irequest]->full = 1;
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    neighbor->requests[irequest]->half = 0;
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    neighbor->requests[irequest]->cudable = 1;
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        PairLJCharmmCoulCharmm::ev_setup(eflag,vflag);
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  if (eflag_atom && atom->nmax > maxeatomold)
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        {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax  );}
 
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        {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_CFLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax  );}
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  if (vflag_atom && atom->nmax > maxeatomold)
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        {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6  );}
 
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        {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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}