/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_comb_omp.cpp | 93 double rsq,rsq1,rsq2; in eval() local 252 rsq1 = dot3(delr1,delr1); in eval() 254 if (rsq1 > params[iparam_ij].cutsq) continue; in eval() 277 rsq1 = dot3(delr1,delr1); in eval() 279 if (rsq1 > params[iparam_ij].cutsq) continue; in eval() 348 rsq1,rsq2,delr1,delr2,fi,fj,fk); in eval() 469 double rsq1 = dot3(delr1,delr1); in yasu_char() local 475 if (rsq1 > params[iparam_ij].lcutsq) continue; in yasu_char() 481 tri_point(rsq1,mr1,mr2,mr3,sr1,sr2,sr3,itype); in yasu_char() 507 double rsq1 = dot3(delr1,delr1); in yasu_char() local [all …]
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H A D | pair_tersoff_mod_omp.cpp | 95 double rsq,rsq1,rsq2; in eval() local 196 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in eval() 199 rsq1 += shift*shift + 2*sqrt(rsq1)*shift; in eval() 201 if (rsq1 > params[iparam_ij].cutsq) continue; in eval() 231 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval() 236 force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); in eval() 273 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
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H A D | pair_tersoff_omp.cpp | 98 double rsq,rsq1,rsq2; in eval() local 209 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in eval() 212 rsq1 += shift*shift + 2*sqrt(rsq1)*shift; in eval() 214 if (rsq1 >= params[iparam_ij].cutsq) continue; in eval() 243 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval() 248 force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); in eval() 284 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
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H A D | pair_tersoff_mod_c_omp.cpp | 95 double rsq,rsq1,rsq2; in eval() local 196 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in eval() 199 rsq1 += shift*shift + 2*sqrt(rsq1)*shift; in eval() 201 if (rsq1 > params[iparam_ij].cutsq) continue; in eval() 231 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval() 236 force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); in eval() 273 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
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H A D | angle_cosine_delta_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; in eval() local 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 108 r1 = sqrt(rsq1); in eval() 147 a11 = a*c / rsq1; in eval() 151 b11 = -a*c*cot / rsq1; in eval()
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H A D | angle_class2_omp.cpp | 89 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; in eval() local 110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 111 r1 = sqrt(rsq1); in eval() 145 a11 = a*c / rsq1; in eval() 181 aa11 = aa1 * c / rsq1; in eval() 183 aa21 = aa2 * c / rsq1; in eval()
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H A D | angle_cosine_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 108 r1 = sqrt(rsq1); in eval() 131 a11 = a*c / rsq1; in eval()
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H A D | angle_cosine_shift_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,s,cps,a11,a12,a22; in eval() local 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 108 r1 = sqrt(rsq1); in eval() 136 a11 = (-kcos +ksin*cps )*c/ rsq1; in eval()
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H A D | angle_harmonic_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 109 r1 = sqrt(rsq1); in eval() 140 a11 = a*c / rsq1; in eval()
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H A D | angle_table_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 109 r1 = sqrt(rsq1); in eval() 140 a11 = a*c / rsq1; in eval()
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H A D | angle_fourier_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,c2,a,a11,a12,a22; in eval() local 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 109 r1 = sqrt(rsq1); in eval() 136 a11 = a*c / rsq1; in eval()
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H A D | angle_cosine_squared_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 109 r1 = sqrt(rsq1); in eval() 136 a11 = a*c / rsq1; in eval()
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H A D | angle_cosine_shift_exp_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,s,a11,a12,a22; in eval() local 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 109 r1 = sqrt(rsq1); in eval() 152 a11 = ff*c/ rsq1; in eval()
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H A D | angle_fourier_simple_omp.cpp | 94 double rsq1, rsq2, r1, r2, c, cn, th, nth, a, a11, a12, a22; in eval() local 114 rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; in eval() 115 r1 = sqrt(rsq1); in eval() 159 a11 = a * c / rsq1; in eval()
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H A D | angle_cosine_periodic_omp.cpp | 89 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local 110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 111 r1 = sqrt(rsq1); in eval() 167 a11 = a*c / rsq1; in eval()
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H A D | angle_quartic_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 109 r1 = sqrt(rsq1); in eval() 145 a11 = a*c / rsq1; in eval()
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H A D | angle_charmm_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local 109 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 110 r1 = sqrt(rsq1); in eval() 160 a11 = a*c / rsq1; in eval()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
H A D | pair_nb3b_harmonic.cpp | 79 double rsq1,rsq2; in compute() local 116 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in compute() 117 if (rsq1 > params[ijparam].cutsq) continue; in compute() 133 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in compute() 364 double rsq1, double rsq2, in threebody() argument 373 r1 = sqrt(rsq1); in threebody() 394 a11 = a*c / rsq1; in threebody()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
H A D | angle_cosine_delta.cpp | 41 double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; in compute() local 65 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 66 r1 = sqrt(rsq1); in compute() 105 a11 = a*c / rsq1; in compute() 109 b11 = -a*c*cot / rsq1; in compute()
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H A D | angle_cosine_shift.cpp | 64 double rsq1,rsq2,r1,r2,c,s,cps,kcos,ksin,a11,a12,a22; in compute() local 88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 89 r1 = sqrt(rsq1); in compute() 117 a11 = (-kcos +ksin*cps )*c/ rsq1; in compute()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | pair_sw_kokkos.cpp | 322 if (rsq1 >= d_params[ijparam].cutsq) continue; in operator ()() 343 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()() 444 if (rsq1 >= d_params[ijparam].cutsq) continue; in operator ()() 461 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()() 525 if (rsq1 >= d_params[jiparam].cutsq) continue; in operator ()() 546 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()() 549 rsq1,rsq2,delr1,delr2,fj); in operator ()() 699 r1 = sqrt(rsq1); in threebody() 700 rinvsq1 = 1.0/rsq1; in threebody() 756 r1 = sqrt(rsq1); in threebodyj() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | angle_cosine.cpp | 54 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in compute() local 78 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 79 r1 = sqrt(rsq1); in compute() 102 a11 = a*c / rsq1; in compute()
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H A D | angle_cosine_squared.cpp | 64 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in compute() local 88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 89 r1 = sqrt(rsq1); in compute() 116 a11 = a*c / rsq1; in compute()
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H A D | angle_harmonic.cpp | 60 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in compute() local 84 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 85 r1 = sqrt(rsq1); in compute() 116 a11 = a*c / rsq1; in compute()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/ |
H A D | lal_sw.cu | 221 numtyp r1 = ucl_sqrt(rsq1); \ 222 numtyp rinvsq1 = ucl_recip(rsq1); \ 274 numtyp r1 = ucl_sqrt(rsq1); \ 275 numtyp rinvsq1 = ucl_recip(rsq1); \ 362 numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; in k_sw_three_center() local 364 if (rsq1 > sw_cutsq) continue; in k_sw_three_center() 460 numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; in k_sw_three_end() local 462 if (rsq1 > sw_cutsq) continue; in k_sw_three_end() 570 numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; in k_sw_three_end_vatom() local 572 if (rsq1 > sw_cutsq) continue; in k_sw_three_end_vatom()
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