82
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cuda->shared_data.pair.coeff9 = ljsw5;
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cuda->shared_data.pair.special_lj = force->special_lj;
84
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cuda->shared_data.pair.special_coul = force->special_coul;
85
cu_lj1_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
86
cu_lj2_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
87
cu_lj3_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
88
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_ljsw1_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw1, &cuda->shared_data.pair.coeff5_gm, (atom->ntypes+1)*(atom->ntypes+1));
90
cu_ljsw2_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw2, &cuda->shared_data.pair.coeff6_gm, (atom->ntypes+1)*(atom->ntypes+1));
91
cu_ljsw3_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw3, &cuda->shared_data.pair.coeff7_gm, (atom->ntypes+1)*(atom->ntypes+1));
92
cu_ljsw4_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw4, &cuda->shared_data.pair.coeff8_gm, (atom->ntypes+1)*(atom->ntypes+1));
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cu_ljsw5_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw5, &cuda->shared_data.pair.coeff9_gm, (atom->ntypes+1)*(atom->ntypes+1));
84
cu_lj1_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
85
cu_lj2_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
86
cu_lj3_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
87
cu_lj4_gm = new cCudaData<double, F_CFLOAT, x> ((double*)lj4, &cuda->shared_data.pair.coeff4_gm, (atom->ntypes+1)*(atom->ntypes+1));
88
cu_ljsw1_gm = new cCudaData<double, F_CFLOAT, x> ((double*)ljsw1, &cuda->shared_data.pair.coeff5_gm, (atom->ntypes+1)*(atom->ntypes+1));
89
cu_ljsw2_gm = new cCudaData<double, F_CFLOAT, x> ((double*)ljsw2, &cuda->shared_data.pair.coeff6_gm, (atom->ntypes+1)*(atom->ntypes+1));
90
cu_ljsw3_gm = new cCudaData<double, F_CFLOAT, x> ((double*)ljsw3, &cuda->shared_data.pair.coeff7_gm, (atom->ntypes+1)*(atom->ntypes+1));
91
cu_ljsw4_gm = new cCudaData<double, F_CFLOAT, x> ((double*)ljsw4, &cuda->shared_data.pair.coeff8_gm, (atom->ntypes+1)*(atom->ntypes+1));
92
cu_ljsw5_gm = new cCudaData<double, F_CFLOAT, x> ((double*)ljsw5, &cuda->shared_data.pair.coeff9_gm, (atom->ntypes+1)*(atom->ntypes+1));
121
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void PairLJGromacsCoulGromacsCuda::settings(int narg, char **arg)
123
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PairLJGromacsCoulGromacs::settings(narg, arg);
124
cuda->shared_data.pair.cut_global = (X_FLOAT) cut_lj;
125
cuda->shared_data.pair.cut_coulsq_global = (X_FLOAT) cut_coulsq;
126
cuda->shared_data.pair.cut_inner_global = (F_FLOAT) cut_lj_inner;
123
cuda->shared_data.pair.cut_global = (X_CFLOAT) cut_lj;
124
cuda->shared_data.pair.cut_coulsq_global = (X_CFLOAT) cut_coulsq;
125
cuda->shared_data.pair.cut_inner_global = (F_CFLOAT) cut_lj_inner;
129
128
/* ---------------------------------------------------------------------- */
187
186
PairLJGromacsCoulGromacs::ev_setup(eflag,vflag);
189
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if (eflag_atom && atom->nmax > maxeatomold)
190
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
189
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_CFLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
192
191
if (vflag_atom && atom->nmax > maxeatomold)
193
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
192
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_CFLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}