/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
H A D | pair_lj_class2_coul_long_cs.cpp | 149 r3inv = r2inv*rinv; in compute() 150 r6inv = r3inv*r3inv; in compute() 255 r3inv = r2inv*rinv; in compute_inner() 256 r6inv = r3inv*r3inv; in compute_inner() 347 r3inv = r2inv*rinv; in compute_middle() 348 r6inv = r3inv*r3inv; in compute_middle() 481 r3inv = r2inv*rinv; in compute_outer() 482 r6inv = r3inv*r3inv; in compute_outer() 520 r6inv = r3inv*r3inv; in compute_outer() 546 r6inv = r3inv*r3inv; in compute_outer() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
H A D | pair_lj_class2.cpp | 113 r3inv = r2inv*rinv; in compute() 114 r6inv = r3inv*r3inv; in compute() 195 r3inv = r2inv*rinv; in compute_inner() 196 r6inv = r3inv*r3inv; in compute_inner() 275 r3inv = r2inv*rinv; in compute_middle() 276 r6inv = r3inv*r3inv; in compute_middle() 360 r6inv = r3inv*r3inv; in compute_outer() 382 r6inv = r3inv*r3inv; in compute_outer() 393 r6inv = r3inv*r3inv; in compute_outer() 694 r3inv = r2inv*rinv; in single() [all …]
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H A D | pair_lj_class2_coul_long.cpp | 163 r3inv = r2inv*rinv; in compute() 164 r6inv = r3inv*r3inv; in compute() 268 r3inv = r2inv*rinv; in compute_inner() 269 r6inv = r3inv*r3inv; in compute_inner() 361 r6inv = r3inv*r3inv; in compute_middle() 494 r6inv = r3inv*r3inv; in compute_outer() 532 r6inv = r3inv*r3inv; in compute_outer() 558 r6inv = r3inv*r3inv; in compute_outer() 563 r6inv = r3inv*r3inv; in compute_outer() 925 r3inv = r2inv*rinv; in single() [all …]
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H A D | pair_lj_class2_coul_cut.cpp | 70 double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj; in compute() local 125 r3inv = r2inv*rinv; in compute() 126 r6inv = r3inv*r3inv; in compute() 127 forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); in compute() 146 evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - in compute() 446 double r2inv,rinv,r3inv,r6inv,forcecoul,forcelj,phicoul,philj; in single() local 454 r3inv = r2inv*rinv; in single() 455 r6inv = r3inv*r3inv; in single() 456 forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); in single() 466 philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - in single()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/ |
H A D | lal_dipole_lj.cu | 229 r3inv = r2inv*rinv; in k_dipole_lj() 239 r3inv = r2inv*rinv; in k_dipole_lj() 240 r5inv = r3inv*r2inv; in k_dipole_lj() 270 pre2 = qj*r3inv; in k_dipole_lj() 282 r3inv = r2inv*rinv; in k_dipole_lj() 286 pre2 = qtmp*r3inv; in k_dipole_lj() 441 r3inv = r2inv*rinv; in k_dipole_lj_fast() 478 r3inv = r2inv*rinv; in k_dipole_lj_fast() 482 pre2 = qj*r3inv; in k_dipole_lj_fast() 494 r3inv = r2inv*rinv; in k_dipole_lj_fast() [all …]
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H A D | lal_lj_class2_long.cu | 98 numtyp forcecoul, force_lj, force, r6inv, r3inv, prefactor, _erfc; in k_lj_class2_long() local 102 r3inv=r2inv*rinv; in k_lj_class2_long() 103 r6inv = r3inv*r3inv; in k_lj_class2_long() 104 force_lj = factor_lj*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); in k_lj_class2_long() 130 numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y); in k_lj_class2_long() 220 numtyp forcecoul, force_lj, force, r6inv, r3inv, prefactor, _erfc; in k_lj_class2_long_fast() local 224 r3inv=r2inv*rinv; in k_lj_class2_long_fast() 225 r6inv = r3inv*r3inv; in k_lj_class2_long_fast() 226 force_lj = factor_lj*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); in k_lj_class2_long_fast() 252 numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y); in k_lj_class2_long_fast()
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H A D | lal_dipole_lj_sf.cu | 240 r3inv = r2inv*rinv; in k_dipole_lj_sf() 250 r3inv = r2inv*rinv; in k_dipole_lj_sf() 251 r5inv = r3inv*r2inv; in k_dipole_lj_sf() 275 pre4 = -bfac*r3inv; in k_dipole_lj_sf() 288 r3inv = r2inv*rinv; in k_dipole_lj_sf() 289 r5inv = r3inv*r2inv; in k_dipole_lj_sf() 307 r3inv = r2inv*rinv; in k_dipole_lj_sf() 308 r5inv = r3inv*r2inv; in k_dipole_lj_sf() 484 r3inv = r2inv*rinv; in k_dipole_lj_sf_fast() 519 pre4 = -bfac*r3inv; in k_dipole_lj_sf_fast() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
H A D | lal_dipole_lj.cu | 301 r3inv = r2inv*rinv; in k_dipole_lj() 311 r3inv = r2inv*rinv; in k_dipole_lj() 338 r3inv = r2inv*rinv; in k_dipole_lj() 342 pre2 = qj*r3inv; in k_dipole_lj() 354 r3inv = r2inv*rinv; in k_dipole_lj() 358 pre2 = qtmp*r3inv; in k_dipole_lj() 513 r3inv = r2inv*rinv; in k_dipole_lj_fast() 523 r3inv = r2inv*rinv; in k_dipole_lj_fast() 550 r3inv = r2inv*rinv; in k_dipole_lj_fast() 554 pre2 = qj*r3inv; in k_dipole_lj_fast() [all …]
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H A D | lal_lj_class2_long.cu | 101 numtyp forcecoul, force_lj, force, r6inv, r3inv, prefactor, _erfc; in k_lj_class2_long() local 105 r3inv=r2inv*rinv; in k_lj_class2_long() 106 r6inv = r3inv*r3inv; in k_lj_class2_long() 107 force_lj = factor_lj*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); in k_lj_class2_long() 133 numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y); in k_lj_class2_long() 226 numtyp forcecoul, force_lj, force, r6inv, r3inv, prefactor, _erfc; in k_lj_class2_long_fast() local 230 r3inv=r2inv*rinv; in k_lj_class2_long_fast() 231 r6inv = r3inv*r3inv; in k_lj_class2_long_fast() 232 force_lj = factor_lj*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); in k_lj_class2_long_fast() 258 numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y); in k_lj_class2_long_fast()
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H A D | lal_dipole_lj_sf.cu | 312 r3inv = r2inv*rinv; in k_dipole_lj_sf() 322 r3inv = r2inv*rinv; in k_dipole_lj_sf() 323 r5inv = r3inv*r2inv; in k_dipole_lj_sf() 347 pre4 = -bfac*r3inv; in k_dipole_lj_sf() 360 r3inv = r2inv*rinv; in k_dipole_lj_sf() 379 r3inv = r2inv*rinv; in k_dipole_lj_sf() 556 r3inv = r2inv*rinv; in k_dipole_lj_sf_fast() 566 r3inv = r2inv*rinv; in k_dipole_lj_sf_fast() 591 pre4 = -bfac*r3inv; in k_dipole_lj_sf_fast() 604 r3inv = r2inv*rinv; in k_dipole_lj_sf_fast() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_lj_cut_dipole_cut_omp.cpp | 147 r3inv = r2inv*rinv; in eval() 148 pre1 = qtmp*q[j]*r3inv; in eval() 156 r3inv = r2inv*rinv; in eval() 157 r5inv = r3inv*r2inv; in eval() 167 pre4 = -1.0*r3inv; in eval() 186 r3inv = r2inv*rinv; in eval() 187 r5inv = r3inv*r2inv; in eval() 190 pre2 = q[j]*r3inv; in eval() 201 r3inv = r2inv*rinv; in eval() 202 r5inv = r3inv*r2inv; in eval() [all …]
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H A D | pair_lj_sf_dipole_sf_omp.cpp | 82 double rsq,rinv,r2inv,r6inv,r3inv,r5inv,fx,fy,fz; in eval() local 160 r3inv = r2inv*rinv; in eval() 161 r5inv = r3inv*r2inv; in eval() 186 pre4 = -bfac * r3inv; in eval() 201 r3inv = r2inv*rinv; in eval() 202 r5inv = r3inv*r2inv; in eval() 207 pre2 = q[j] * r3inv * pqfac; in eval() 218 r3inv = r2inv*rinv; in eval() 219 r5inv = r3inv*r2inv; in eval() 224 pre2 = qtmp * r3inv * qpfac; in eval() [all …]
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H A D | pair_lj_class2_coul_cut_omp.cpp | 84 double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj; in eval() local 140 r3inv = r2inv*rinv; in eval() 141 r6inv = r3inv*r3inv; in eval() 142 forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); in eval() 162 evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - in eval()
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H A D | pair_lj_sdk_omp.cpp | 141 const double r3inv = r2inv*sqrt(r2inv); in eval_thr() local 142 const double r6inv = r3inv*r3inv; in eval_thr() 143 forcelj = r6inv*(lj1[itype][jtype]*r3inv in eval_thr() 146 evdwl = r6inv*(lj3[itype][jtype]*r3inv in eval_thr()
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H A D | pair_lj_class2_coul_long_omp.cpp | 94 double r,rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in eval() local 171 r3inv = r2inv*rinv; in eval() 172 r6inv = r3inv*r3inv; in eval() 173 forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); in eval() 200 evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - in eval()
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/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
H A D | pair_lj_cut_dipole_cut_gpu.cpp | 262 r3inv = r2inv*rinv; in cpu_compute() 263 pre1 = qtmp*q[j]*r3inv; in cpu_compute() 271 r3inv = r2inv*rinv; in cpu_compute() 272 r5inv = r3inv*r2inv; in cpu_compute() 282 pre4 = -1.0*r3inv; in cpu_compute() 301 r3inv = r2inv*rinv; in cpu_compute() 302 r5inv = r3inv*r2inv; in cpu_compute() 305 pre2 = q[j]*r3inv; in cpu_compute() 316 r3inv = r2inv*rinv; in cpu_compute() 317 r5inv = r3inv*r2inv; in cpu_compute() [all …]
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H A D | pair_lj_sf_dipole_sf_gpu.cpp | 202 double rsq,rinv,r2inv,r6inv,r3inv,r5inv; in cpu_compute() local 273 r3inv = r2inv*rinv; in cpu_compute() 274 r5inv = r3inv*r2inv; in cpu_compute() 300 pre4 = -bfac * r3inv; in cpu_compute() 315 r3inv = r2inv*rinv; in cpu_compute() 316 r5inv = r3inv*r2inv; in cpu_compute() 322 pre2 = q[j] * r3inv * pqfac; in cpu_compute() 333 r3inv = r2inv*rinv; in cpu_compute() 334 r5inv = r3inv*r2inv; in cpu_compute() 340 pre2 = qtmp * r3inv * qpfac; in cpu_compute() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIPOLE/ |
H A D | pair_lj_sf_dipole_sf.cpp | 150 r3inv = r2inv*rinv; in compute() 151 r5inv = r3inv*r2inv; in compute() 191 r3inv = r2inv*rinv; in compute() 192 r5inv = r3inv*r2inv; in compute() 208 r3inv = r2inv*rinv; in compute() 580 r3inv = r2inv*rinv; in single() 581 r5inv = r3inv*r2inv; in single() 590 r3inv = r2inv*rinv; in single() 591 r5inv = r3inv*r2inv; in single() 598 r3inv = r2inv*rinv; in single() [all …]
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H A D | pair_lj_cut_dipole_cut.cpp | 131 r3inv = r2inv*rinv; in compute() 132 pre1 = qtmp*q[j]*r3inv; in compute() 140 r3inv = r2inv*rinv; in compute() 141 r5inv = r3inv*r2inv; in compute() 151 pre4 = -1.0*r3inv; in compute() 170 r3inv = r2inv*rinv; in compute() 171 r5inv = r3inv*r2inv; in compute() 174 pre2 = q[j]*r3inv; in compute() 185 r3inv = r2inv*rinv; in compute() 186 r5inv = r3inv*r2inv; in compute() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/ |
H A D | pair_lj96_cut.cpp | 72 double rsq,r2inv,r3inv,r6inv,forcelj,factor_lj; in compute() local 115 r3inv = sqrt(r6inv); in compute() 149 double rsq,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw; in compute_inner() local 195 r3inv = sqrt(r6inv); in compute_inner() 223 double rsq,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw; in compute_middle() local 274 r3inv = sqrt(r6inv); in compute_middle() 357 r3inv = sqrt(r6inv); in compute_outer() 378 r3inv = sqrt(r6inv); in compute_outer() 387 r3inv = sqrt(r6inv); in compute_outer() 681 double r2inv,r3inv,r6inv,forcelj,philj; in single() local [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
H A D | pair_lj_class2_cuda_kernel_nc.cu | 28 const F_FLOAT r3inv = _SQRT_(r6inv); in PairLJClass2Cuda_Eval() local 30 if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r3inv - in PairLJClass2Cuda_Eval() 33 return factor_lj * r6inv * (_lj1[ij_type] * r3inv - _lj2[ij_type]) * r2inv; in PairLJClass2Cuda_Eval()
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H A D | pair_lj96_cut_cuda_kernel_nc.cu | 28 const F_FLOAT r3inv = _SQRT_(r6inv); in PairLJ96CutCuda_Eval() local 29 const F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r3inv - _lj2[ij_type]); in PairLJ96CutCuda_Eval() 31 …if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r3inv - _lj4[ij_type]) - _offset[ij_type]… in PairLJ96CutCuda_Eval()
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/dports/science/lammps/lammps-stable_29Sep2021/src/CG-SDK/ |
H A D | pair_lj_sdk_coul_msm.cpp | 175 const double r3inv = r2inv*sqrt(r2inv); in eval_msm() local 176 const double r6inv = r3inv*r3inv; in eval_msm() 177 forcelj = r6inv*(lj1[itype][jtype]*r3inv in eval_msm() 180 evdwl = r6inv*(lj3[itype][jtype]*r3inv in eval_msm() 273 const double r3inv = r2inv*sqrt(r2inv); in single() local 274 const double r6inv = r3inv*r3inv; in single() 275 forcelj = r6inv*(lj1[itype][jtype]*r3inv in single() 277 philj = r6inv*(lj3[itype][jtype]*r3inv in single()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | pair_lj_class2_kokkos.cpp | 149 const F_FLOAT r3inv = r2inv*rinv; in compute_fpair() local 150 const F_FLOAT r6inv = r3inv*r3inv; in compute_fpair() 153 ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv - in compute_fpair() 169 const F_FLOAT r3inv = r2inv*rinv; in compute_evdwl() local 170 const F_FLOAT r6inv = r3inv*r3inv; in compute_evdwl() 172 return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv - in compute_evdwl()
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H A D | pair_lj_class2_coul_cut_kokkos.cpp | 165 const F_FLOAT r3inv = r2inv*rinv; in compute_fpair() local 166 const F_FLOAT r6inv = r3inv*r3inv; in compute_fpair() 169 ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv - in compute_fpair() 207 const F_FLOAT r3inv = r2inv*rinv; in compute_evdwl() local 208 const F_FLOAT r6inv = r3inv*r3inv; in compute_evdwl() 210 return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv - in compute_evdwl()
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