/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | dihedral_class2_omp.cpp | 88 double edihedral; in eval() local 100 edihedral = 0.0; in eval() 250 if (EFLAG) edihedral = k1[type]*(1.0 - cos(dphi1)) + in eval() 356 if (EFLAG) edihedral += db * sumbte; in eval() 378 if (EFLAG) edihedral += db * (bt1+bt2+bt3); in eval() 400 if (EFLAG) edihedral += db * (bt1+bt2+bt3); in eval() 422 if (EFLAG) edihedral += da * (at1+at2+at3); in eval() 443 if (EFLAG) edihedral += da * (at1+at2+at3); in eval() 461 if (EFLAG) edihedral += aat_k[type]*da1*da2*cosphi; in eval() 480 if (EFLAG) edihedral += bb13t_k[type]*dr1*dr2; in eval() [all …]
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H A D | dihedral_cosine_shift_exp_omp.cpp | 89 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 96 edihedral = 0.0; in eval() 171 if (EFLAG) edihedral = -0.125*(1+cccpsss)*(4+aa*(cccpsss-1))*uumin; in eval() 175 if (EFLAG) edihedral = opt1[type]*(1-exp2); in eval() 243 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_fourier_omp.cpp | 87 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 93 edihedral = 0.0; in eval() 161 edihedral = 0.0; in eval() 184 if (EFLAG) edihedral += k[type][j] * p_; in eval() 253 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_table_omp.cpp | 151 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 212 edihedral = 0.0; in eval() 340 if (EFLAG) edihedral = u; in eval() 382 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_harmonic_omp.cpp | 89 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 95 edihedral = 0.0; in eval() 182 if (EFLAG) edihedral = k[type] * p; in eval() 250 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_helix_omp.cpp | 91 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 98 edihedral = 0.0; in eval() 202 if (EFLAG) edihedral = aphi[type]*(1.0 - c) + bphi[type]*(1.0 + cos(3.0*phi)) + in eval() 262 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_multi_harmonic_omp.cpp | 89 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 96 edihedral = 0.0; in eval() 192 edihedral = a1[type] + c*(a2[type] + c*(a3[type] + c*(a4[type] + c*a5[type]))); in eval() 251 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_quadratic_omp.cpp | 91 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 98 edihedral = 0.0; in eval() 210 if (EFLAG) edihedral = p; in eval() 269 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_nharmonic_omp.cpp | 88 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 95 edihedral = 0.0; in eval() 197 if (EFLAG) edihedral = p; in eval() 255 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_opls_omp.cpp | 90 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 97 edihedral = 0.0; in eval() 205 if (EFLAG) edihedral = k1[type]*(1.0 + c) + k2[type]*(1.0 - cos(2.0*phi)) in eval() 266 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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H A D | dihedral_charmm_omp.cpp | 95 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local 104 ecoul = evdwl = edihedral = 0.0; in eval() 194 if (EFLAG) edihedral = k[type] * p; in eval() 262 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | dihedral.cpp | 165 double edihedral, double *f1, double *f3, double *f4, in ev_tally() argument 174 if (newton_bond) energy += edihedral; in ev_tally() 176 edihedralquarter = 0.25*edihedral; in ev_tally() 184 edihedralquarter = 0.25*edihedral; in ev_tally()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | dihedral_harmonic_kokkos.cpp | 246 E_FLOAT edihedral = 0.0; in operator ()() local 247 if (eflag) edihedral = d_k[type] * p; in operator ()() 316 ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, in operator ()() 410 F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, in ev_tally() argument 424 if (newton_bond) ev.evdwl += edihedral; in ev_tally() 426 edihedralquarter = 0.25*edihedral; in ev_tally() 434 edihedralquarter = 0.25*edihedral; in ev_tally()
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H A D | dihedral_opls_kokkos.cpp | 266 E_FLOAT edihedral = 0.0; in operator ()() local 267 if (eflag) edihedral = p; in operator ()() 327 ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, in operator ()() 415 F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, in ev_tally() argument 429 if (newton_bond) ev.evdwl += edihedral; in ev_tally() 431 edihedralquarter = 0.25*edihedral; in ev_tally() 439 edihedralquarter = 0.25*edihedral; in ev_tally()
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H A D | dihedral_class2_kokkos.cpp | 344 F_FLOAT edihedral = 0.0; in operator ()() local 460 if (eflag) edihedral += db * sumbte; in operator ()() 482 if (eflag) edihedral += db * (bt1+bt2+bt3); in operator ()() 504 if (eflag) edihedral += db * (bt1+bt2+bt3); in operator ()() 526 if (eflag) edihedral += da * (at1+at2+at3); in operator ()() 547 if (eflag) edihedral += da * (at1+at2+at3); in operator ()() 584 if (eflag) edihedral += d_bb13t_k[type]*dr1*dr2; in operator ()() 639 ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, in operator ()() 1025 if (newton_bond) ev.evdwl += edihedral; in ev_tally() 1027 edihedralquarter = 0.25*edihedral; in ev_tally() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
H A D | dihedral_cosine_shift_exp.cpp | 65 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 72 edihedral = 0.0; in compute() 152 if (eflag) edihedral = -0.125*(1+cccpsss)*(4+aa*(cccpsss-1))*uumin; in compute() 158 if (eflag) edihedral = opt1[type]*(1-exp2); in compute() 226 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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H A D | dihedral_quadratic.cpp | 63 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 70 edihedral = 0.0; in compute() 185 if (eflag) edihedral = p; in compute() 244 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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H A D | dihedral_nharmonic.cpp | 63 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 70 edihedral = 0.0; in compute() 175 if (eflag) edihedral = p; in compute() 233 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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H A D | dihedral_helix.cpp | 64 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 71 edihedral = 0.0; in compute() 180 if (eflag) edihedral = p; in compute() 239 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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H A D | dihedral_fourier.cpp | 74 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 150 edihedral = 0.0; in compute() 174 if (eflag) edihedral += k[type][j] * p_; in compute() 243 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | dihedral_harmonic.cpp | 62 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 68 edihedral = 0.0; in compute() 158 if (eflag) edihedral = k[type] * p; in compute() 226 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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H A D | dihedral_multi_harmonic.cpp | 62 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 69 edihedral = 0.0; in compute() 168 if (eflag) edihedral = p; in compute() 227 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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H A D | dihedral_opls.cpp | 62 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local 69 edihedral = 0.0; in compute() 182 if (eflag) edihedral = p; in compute() 241 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
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/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
H A D | dihedral_class2.cpp | 108 double edihedral; in compute() local 120 edihedral = 0.0; in compute() 273 if (eflag) edihedral = k1[type]*(1.0 - cos(dphi1)) + in compute() 379 if (eflag) edihedral += db * sumbte; in compute() 401 if (eflag) edihedral += db * (bt1+bt2+bt3); in compute() 423 if (eflag) edihedral += db * (bt1+bt2+bt3); in compute() 445 if (eflag) edihedral += da * (at1+at2+at3); in compute() 466 if (eflag) edihedral += da * (at1+at2+at3); in compute() 484 if (eflag) edihedral += aat_k[type]*da1*da2*cosphi; in compute() 503 if (eflag) edihedral += bb13t_k[type]*dr1*dr2; in compute() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | dihedral.cpp | 186 double edihedral, double *f1, double *f3, double *f4, in ev_tally() argument 195 if (newton_bond) energy += edihedral; in ev_tally() 197 edihedralquarter = 0.25*edihedral; in ev_tally() 205 edihedralquarter = 0.25*edihedral; in ev_tally()
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