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/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_lj_class2_coul_long_cs.cpp149 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/
H A Dpair_lj_class2.cpp113 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()
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H A Dpair_lj_class2_coul_long.cpp163 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()
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H A Dpair_lj_class2_coul_cut.cpp70 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/
H A Dlal_dipole_lj.cu229 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 …]
H A Dlal_lj_class2_long.cu98 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()
H A Dlal_dipole_lj_sf.cu240 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()
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/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/
H A Dlal_dipole_lj.cu301 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()
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H A Dlal_lj_class2_long.cu101 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()
H A Dlal_dipole_lj_sf.cu312 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_lj_cut_dipole_cut_omp.cpp147 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()
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H A Dpair_lj_sf_dipole_sf_omp.cpp82 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 …]
H A Dpair_lj_class2_coul_cut_omp.cpp84 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()
H A Dpair_lj_sdk_omp.cpp141 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()
H A Dpair_lj_class2_coul_long_omp.cpp94 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_lj_cut_dipole_cut_gpu.cpp262 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 …]
H A Dpair_lj_sf_dipole_sf_gpu.cpp202 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/DIPOLE/
H A Dpair_lj_sf_dipole_sf.cpp150 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()
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H A Dpair_lj_cut_dipole_cut.cpp131 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/
H A Dpair_lj96_cut.cpp72 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
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/
H A Dpair_lj_class2_cuda_kernel_nc.cu28 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()
H A Dpair_lj96_cut_cuda_kernel_nc.cu28 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/CG-SDK/
H A Dpair_lj_sdk_coul_msm.cpp175 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_lj_class2_kokkos.cpp149 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()
H A Dpair_lj_class2_coul_cut_kokkos.cpp165 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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