/dports/science/lammps/lammps-stable_29Sep2021/examples/python/ |
H A D | py_pot.py | 24 r6inv = r2inv*r2inv*r2inv 27 return (r6inv * (lj1*r6inv - lj2))*r2inv 32 r6inv = r2inv*r2inv*r2inv 35 return (r6inv * (lj3*r6inv - lj4)) 54 r6inv = r2inv*r2inv*r2inv 57 return (r6inv * (lj1*r6inv - lj2))*r2inv 62 r6inv = r2inv*r2inv*r2inv 65 return (r6inv * (lj3*r6inv - lj4))
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | fix_wall_lj126.cpp | 41 double r6inv = r2inv*r2inv*r2inv; in precompute() local 42 offset[m] = r6inv*(coeff3[m]*r6inv - coeff4[m]); in precompute() 54 double delta,rinv,r2inv,r6inv,fwall; in wall_particle() local 79 r6inv = r2inv*r2inv*r2inv; in wall_particle() 80 fwall = side * r6inv*(coeff1[m]*r6inv - coeff2[m]) * rinv; in wall_particle() 82 ewall[0] += r6inv*(coeff3[m]*r6inv - coeff4[m]) - offset[m]; in wall_particle()
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H A D | pair_lj_cut.cpp | 115 r6inv = r2inv * r2inv * r2inv; in compute() 116 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute() 129 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute() 194 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_inner() 272 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_middle() 353 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_outer() 373 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute_outer() 381 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_outer() 673 r6inv = r2inv * r2inv * r2inv; in single() 674 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pair_lj_charmm_coul_msm.cpp | 153 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 159 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute() 213 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 349 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 355 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute_outer() 393 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute_outer() 421 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 427 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute_outer() 490 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single() 496 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in single() [all …]
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H A D | pair_lj_cut_coul_msm.cpp | 150 r6inv = r2inv*r2inv*r2inv; in compute() 151 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 203 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute() 333 r6inv = r2inv*r2inv*r2inv; in compute_outer() 334 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 370 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute_outer() 394 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 397 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 446 r6inv = r2inv*r2inv*r2inv; in single() 447 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single() [all …]
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H A D | pair_lj_charmm_coul_long.cpp | 171 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 177 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute() 205 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 279 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_inner() 358 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_middle() 364 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute_middle() 490 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 534 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute_outer() 947 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single() 953 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in single() [all …]
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H A D | pair_born_coul_msm.cpp | 54 double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj; in compute() local 134 r6inv = r2inv*r2inv*r2inv; in compute() 137 + born3[itype][jtype]*r2inv*r6inv; in compute() 183 evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv in compute() 184 + d[itype][jtype]*r6inv*r2inv - offset[itype][jtype]; in compute() 214 double r2inv,r6inv,r,rexp,egamma,fgamma,prefactor; in single() local 227 r6inv = r2inv*r2inv*r2inv; in single() 230 forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv + in single() 231 born3[itype][jtype]*r2inv*r6inv; in single() 242 phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv + in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | pair_lj_charmm_coul_charmm_implicit.cpp | 36 double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in compute() local 96 r6inv = r2inv*r2inv*r2inv; in compute() 98 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 104 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute() 132 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 160 double r2inv,r6inv,switch1,switch2,forcecoul,forcelj,phicoul,philj; in single() local 174 r6inv = r2inv*r2inv*r2inv; in single() 175 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single() 181 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in single() 199 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in single()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
H A D | pair_lj_charmm_coul_charmm_cuda_kernel_nc.cu | 26 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJCharmmCuda_Eval() local 27 F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]); in PairLJCharmmCuda_Eval() 35 philj = r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]); in PairLJCharmmCuda_Eval() 45 evdwl_tmp *= r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]); in PairLJCharmmCuda_Eval()
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H A D | pair_lj_cut_cuda_kernel_nc.cu | 27 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJCutCuda_Eval() local 29 if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r6inv - in PairLJCutCuda_Eval() 32 return factor_lj * r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]) * r2inv; in PairLJCutCuda_Eval()
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H A D | pair_lj_expand_cuda_kernel_nc.cu | 29 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJExpandCuda_Eval() local 30 const F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]); in PairLJExpandCuda_Eval() 32 …if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]) - _offset[ij_type]… in PairLJExpandCuda_Eval()
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H A D | pair_born_coul_long_cuda_kernel_nc.cu | 27 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairBornCuda_Eval() local 30 F_F(6.0) * _c[ij_type] * r6inv + F_F(8.0) * _d[ij_type] * r2inv * r6inv; in PairBornCuda_Eval() 32 if(eflag) evdwl += factor_lj * (_a[ij_type] * rexp - _c[ij_type] * r6inv in PairBornCuda_Eval() 33 + _d[ij_type] * r2inv * r6inv - _offset[ij_type]); in PairBornCuda_Eval()
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H A D | pair_lj_gromacs_cuda_kernel_nc.cu | 29 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJGromacsCuda_Eval() local 30 F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]); in PairLJGromacsCuda_Eval() 39 ENERGY_FLOAT evdwl_tmp = r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]); in PairLJGromacsCuda_Eval()
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/force-styles/tests/ |
H A D | py_pot.py | 22 r6inv = r2inv*r2inv*r2inv 25 return (r6inv * (lj1*r6inv - lj2))*r2inv 30 r6inv = r2inv*r2inv*r2inv 33 return (r6inv * (lj3*r6inv - lj4))
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/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
H A D | pair_lj_cut_coul_long_cs.cpp | 153 r6inv = r2inv*r2inv*r2inv; in compute() 154 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 179 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute() 257 r6inv = r2inv*r2inv*r2inv; in compute_inner() 258 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_inner() 347 r6inv = r2inv*r2inv*r2inv; in compute_middle() 348 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_middle() 480 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() 516 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute_outer() 540 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/ |
H A D | pair_lj_smooth_linear.cpp | 62 double rsq,r2inv,r6inv,forcelj,factor_lj; in compute() local 105 r6inv = r2inv*r2inv*r2inv; in compute() 107 forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); in compute() 123 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 338 r6inv = r2inv*r2inv*r2inv; in single() 341 forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); in single() 345 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in single() 359 r6inv = r2inv*r2inv*r2inv; in single_hessian() 362 forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); in single_hessian() 366 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in single_hessian() [all …]
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H A D | pair_lj_cut_coul_debye.cpp | 37 double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in compute() local 94 r6inv = r2inv*r2inv*r2inv; in compute() 95 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 114 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute() 195 double r2inv,r6inv,r,rinv,screening,forcecoul,forcelj,phicoul,philj; in single() local 206 r6inv = r2inv*r2inv*r2inv; in single() 207 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single() 217 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in single()
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/dports/science/lammps/lammps-stable_29Sep2021/src/CG-SDK/ |
H A D | pair_lj_sdk_coul_msm.cpp | 176 const double r6inv = r3inv*r3inv; in eval_msm() local 177 forcelj = r6inv*(lj1[itype][jtype]*r3inv in eval_msm() 184 const double r6inv = r2inv*r2inv*r2inv; in eval_msm() local 185 forcelj = r6inv*(lj1[itype][jtype]*r6inv in eval_msm() 188 evdwl = r6inv*(lj3[itype][jtype]*r6inv in eval_msm() 274 const double r6inv = r3inv*r3inv; in single() local 275 forcelj = r6inv*(lj1[itype][jtype]*r3inv in single() 277 philj = r6inv*(lj3[itype][jtype]*r3inv in single() 281 const double r6inv = r2inv*r2inv*r2inv; in single() local 282 forcelj = r6inv*(lj1[itype][jtype]*r6inv in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/BODY/ |
H A D | pair_body_nparticle.cpp | 75 double rsq,r2inv,r6inv,forcelj; in compute() local 163 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 167 evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 222 r6inv = r2inv*r2inv*r2inv; in compute() 223 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 227 evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 277 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() 281 evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute() 310 r6inv = r2inv*r2inv*r2inv; in compute() 311 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/ASPHERE/ |
H A D | pair_line_lj.cpp | 167 forcelj = r6inv * (term1*r6inv - term2); in compute() 170 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute() 217 r6inv = r2inv*r2inv*r2inv; in compute() 218 forcelj = r6inv * (term1*r6inv - term2); in compute() 221 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute() 265 r6inv = r2inv*r2inv*r2inv; in compute() 266 forcelj = r6inv * (term1*r6inv - term2); in compute() 269 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute() 287 r6inv = r2inv*r2inv*r2inv; in compute() 288 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | pair_line_lj.cpp | 195 forcelj = r6inv * (term1*r6inv - term2); in compute() 198 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute() 242 r6inv = r2inv*r2inv*r2inv; in compute() 243 forcelj = r6inv * (term1*r6inv - term2); in compute() 246 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute() 288 r6inv = r2inv*r2inv*r2inv; in compute() 289 forcelj = r6inv * (term1*r6inv - term2); in compute() 292 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute() 312 r6inv = r2inv*r2inv*r2inv; in compute() 313 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/ |
H A D | pair_lj_charmm_coul_long_opt.cpp | 78 double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in eval() local 179 r6inv = r2inv*r2inv*r2inv; in eval() 182 forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval() 188 philj = r6inv * (a.lj3*r6inv - a.lj4); in eval() 216 evdwl = r6inv*(a.lj3*r6inv-a.lj4); in eval() 276 r6inv = r2inv*r2inv*r2inv; in eval() 279 forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval() 286 philj = r6inv * (a.lj3*r6inv - a.lj4); in eval() 315 evdwl = r6inv*(a.lj3*r6inv-a.lj4); in eval()
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H A D | pair_lj_cut_opt.cpp | 133 double r6inv = r2inv*r2inv*r2inv; in eval() local 134 double forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval() 146 if (EFLAG) evdwl = r6inv*(a.lj3*r6inv-a.lj4) - a.offset; in eval() 168 double r6inv = r2inv*r2inv*r2inv; in eval() local 170 double forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval() 183 evdwl = r6inv*(a.lj3*r6inv-a.lj4) - a.offset; in eval()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | pair_lj_cut_coul_debye_dielectric.cpp | 61 double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; in compute() local 147 r6inv = r2inv * r2inv * r2inv; in compute() 148 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute() 178 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute() 211 double r2inv, r6inv, forcecoul, forcelj, phicoul, ei, ej, philj; in single() local 224 r6inv = r2inv * r2inv * r2inv; in single() 225 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in single() 245 philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in single()
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H A D | pair_lj_cut_coul_cut_dielectric.cpp | 61 double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; in compute() local 143 r6inv = r2inv * r2inv * r2inv; in compute() 144 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute() 174 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute() 207 double r2inv, r6inv, forcecoul, forcelj, phicoul, ei, ej, philj; in single() local 216 r6inv = r2inv * r2inv * r2inv; in single() 217 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in single() 237 philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in single()
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