| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | dihedral.cpp | 139 if (force->newton_bond) n += atom->nghost; in ev_setup()
144 if (force->newton_bond) n += atom->nghost; in ev_setup()
164 int nlocal, int newton_bond, in ev_tally() argument
174 if (newton_bond) energy += edihedral; in ev_tally()
185 if (newton_bond || i1 < nlocal) eatom[i1] += edihedralquarter; in ev_tally()
186 if (newton_bond || i2 < nlocal) eatom[i2] += edihedralquarter; in ev_tally()
201 if (newton_bond) { in ev_tally()
245 if (newton_bond || i1 < nlocal) { in ev_tally()
253 if (newton_bond || i2 < nlocal) { in ev_tally()
261 if (newton_bond || i3 < nlocal) { in ev_tally()
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| H A D | improper.cpp | 135 if (force->newton_bond) n += atom->nghost; in ev_setup()
140 if (force->newton_bond) n += atom->nghost; in ev_setup()
160 int nlocal, int newton_bond, in ev_tally() argument
170 if (newton_bond) energy += eimproper; in ev_tally()
181 if (newton_bond || i1 < nlocal) eatom[i1] += eimproperquarter; in ev_tally()
182 if (newton_bond || i2 < nlocal) eatom[i2] += eimproperquarter; in ev_tally()
197 if (newton_bond) { in ev_tally()
241 if (newton_bond || i1 < nlocal) { in ev_tally()
249 if (newton_bond || i2 < nlocal) { in ev_tally()
257 if (newton_bond || i3 < nlocal) { in ev_tally()
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| H A D | angle.cpp | 139 if (force->newton_bond) n += atom->nghost; in ev_setup()
144 if (force->newton_bond) n += atom->nghost; in ev_setup()
161 void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, in ev_tally() argument
170 if (newton_bond) energy += eangle; in ev_tally()
180 if (newton_bond || i < nlocal) eatom[i] += eanglethird; in ev_tally()
181 if (newton_bond || j < nlocal) eatom[j] += eanglethird; in ev_tally()
182 if (newton_bond || k < nlocal) eatom[k] += eanglethird; in ev_tally()
195 if (newton_bond) { in ev_tally()
231 if (newton_bond || i < nlocal) { in ev_tally()
239 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | bond.cpp | 153 if (force->newton_bond) n += atom->nghost; in ev_setup()
158 if (force->newton_bond) n += atom->nghost; in ev_setup()
174 void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, in ev_tally() argument
182 if (newton_bond) energy += ebond; in ev_tally()
191 if (newton_bond || i < nlocal) eatom[i] += ebondhalf; in ev_tally()
192 if (newton_bond || j < nlocal) eatom[j] += ebondhalf; in ev_tally()
205 if (newton_bond) { in ev_tally()
233 if (newton_bond || i < nlocal) { in ev_tally()
241 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | neigh_bond.cpp | 82 int newton_bond = force->newton_bond; in bond_all() local
134 int newton_bond = force->newton_bond; in bond_partial() local
207 int newton_bond = force->newton_bond; in angle_all() local
255 int newton_bond = force->newton_bond; in angle_partial() local
344 int newton_bond = force->newton_bond; in dihedral_all() local
368 if (newton_bond || in dihedral_all()
398 int newton_bond = force->newton_bond; in dihedral_partial() local
423 if (newton_bond || in dihedral_partial()
509 int newton_bond = force->newton_bond; in improper_all() local
533 if (newton_bond || in improper_all()
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| H A D | atom_vec.cpp | 168 int newton_bond = force->newton_bond; in pack_bond() local
172 if (newton_bond) { in pack_bond()
228 int newton_bond = force->newton_bond; in pack_angle() local
232 if (newton_bond) { in pack_angle()
289 int newton_bond = force->newton_bond; in pack_dihedral() local
293 if (newton_bond) { in pack_dihedral()
344 int newton_bond = force->newton_bond; in pack_improper() local
348 if (newton_bond) { in pack_improper()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | improper.cpp | 143 if (force->newton_bond) n += atom->nghost; in ev_setup()
194 if (newton_bond) energy += eimproper; in ev_tally()
221 if (newton_bond) { in ev_tally()
265 if (newton_bond || i1 < nlocal) { in ev_tally()
273 if (newton_bond || i2 < nlocal) { in ev_tally()
281 if (newton_bond || i3 < nlocal) { in ev_tally()
289 if (newton_bond || i4 < nlocal) { in ev_tally()
310 if (newton_bond || i1 < nlocal) { in ev_tally()
328 if (newton_bond || i2 < nlocal) { in ev_tally()
351 if (newton_bond || i3 < nlocal) { in ev_tally()
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| H A D | dihedral.cpp | 144 if (force->newton_bond) n += atom->nghost; in ev_setup()
195 if (newton_bond) energy += edihedral; in ev_tally()
222 if (newton_bond) { in ev_tally()
266 if (newton_bond || i1 < nlocal) { in ev_tally()
274 if (newton_bond || i2 < nlocal) { in ev_tally()
282 if (newton_bond || i3 < nlocal) { in ev_tally()
290 if (newton_bond || i4 < nlocal) { in ev_tally()
311 if (newton_bond || i1 < nlocal) { in ev_tally()
329 if (newton_bond || i2 < nlocal) { in ev_tally()
352 if (newton_bond || i3 < nlocal) { in ev_tally()
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| H A D | angle.cpp | 144 if (force->newton_bond) n += atom->nghost; in ev_setup()
149 if (force->newton_bond) n += atom->nghost; in ev_setup()
161 if (force->newton_bond) n += atom->nghost; in ev_setup()
191 if (newton_bond) energy += eangle; in ev_tally()
216 if (newton_bond) { in ev_tally()
252 if (newton_bond || i < nlocal) { in ev_tally()
260 if (newton_bond || j < nlocal) { in ev_tally()
268 if (newton_bond || k < nlocal) { in ev_tally()
288 if (newton_bond || i < nlocal) { in ev_tally()
306 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | bond.cpp | 131 if (force->newton_bond) n += atom->nghost; in ev_setup()
136 if (force->newton_bond) n += atom->nghost; in ev_setup()
152 void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, in ev_tally() argument
160 if (newton_bond) energy += ebond; in ev_tally()
169 if (newton_bond || i < nlocal) eatom[i] += ebondhalf; in ev_tally()
170 if (newton_bond || j < nlocal) eatom[j] += ebondhalf; in ev_tally()
183 if (newton_bond) { in ev_tally()
211 if (newton_bond || i < nlocal) { in ev_tally()
219 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | fix_restrain.cpp | 260 int newton_bond = force->newton_bond; in restrain_bond() local
273 if (newton_bond) { in restrain_bond()
307 if (newton_bond || i1 < nlocal) { in restrain_bond()
313 if (newton_bond || i2 < nlocal) { in restrain_bond()
333 int newton_bond = force->newton_bond; in restrain_lbound() local
346 if (newton_bond) { in restrain_lbound()
387 if (newton_bond || i1 < nlocal) { in restrain_lbound()
415 int newton_bond = force->newton_bond; in restrain_angle() local
428 if (newton_bond) { in restrain_angle()
534 int newton_bond = force->newton_bond; in restrain_dihedral() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-DNA/ |
| H A D | bond_oxdna_fene.cpp | 63 void BondOxdnaFene::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, double ebond, double fx, in ev_tally_xyz() argument
70 if (newton_bond) in ev_tally_xyz()
80 if (newton_bond || i < nlocal) eatom[i] += ebondhalf; in ev_tally_xyz()
81 if (newton_bond || j < nlocal) eatom[j] += ebondhalf; in ev_tally_xyz()
94 if (newton_bond) { in ev_tally_xyz()
122 if (newton_bond || i < nlocal) { in ev_tally_xyz()
130 if (newton_bond || j < nlocal) { in ev_tally_xyz()
170 int newton_bond = force->newton_bond; in compute() local
225 if (newton_bond || a < nlocal) { in compute()
238 if (newton_bond || b < nlocal) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | bond_harmonic_kokkos.cpp | 91 newton_bond = force->newton_bond; in compute()
100 if (newton_bond) { in compute()
106 if (newton_bond) { in compute()
266 if (newton_bond) ev.evdwl += ebond; in ev_tally()
275 if (newton_bond || i < nlocal) d_eatom[i] += ebondhalf; in ev_tally()
276 if (newton_bond || j < nlocal) d_eatom[j] += ebondhalf; in ev_tally()
289 if (newton_bond) { in ev_tally()
317 if (newton_bond || i < nlocal) { in ev_tally()
325 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | angle_cosine_kokkos.cpp | 95 newton_bond = force->newton_bond; in compute()
104 if (newton_bond) { in compute()
110 if (newton_bond) { in compute()
294 if (newton_bond) ev.evdwl += eangle; in ev_tally()
306 if (newton_bond || i < nlocal) v_eatom[i] += eanglethird; in ev_tally()
307 if (newton_bond || j < nlocal) v_eatom[j] += eanglethird; in ev_tally()
308 if (newton_bond || k < nlocal) v_eatom[k] += eanglethird; in ev_tally()
321 if (newton_bond) { in ev_tally()
358 if (newton_bond || i < nlocal) { in ev_tally()
366 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | dihedral_charmm_kokkos.cpp | 114 newton_bond = force->newton_bond; in compute()
128 if (newton_bond) { in compute()
134 if (newton_bond) { in compute()
173 if (newton_bond) n += atom->nghost; in compute()
392 if (newton_bond || i1 < nlocal) { in operator ()()
397 if (newton_bond || i4 < nlocal) { in operator ()()
613 if (newton_bond) { in ev_tally()
710 if (newton_bond) { in ev_tally()
742 if (newton_bond) { in ev_tally()
770 if (newton_bond || i < nlocal) { in ev_tally()
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| H A D | angle_harmonic_kokkos.cpp | 96 newton_bond = force->newton_bond; in compute()
105 if (newton_bond) { in compute()
111 if (newton_bond) { in compute()
312 if (newton_bond) ev.evdwl += eangle; in ev_tally()
324 if (newton_bond || i < nlocal) v_eatom[i] += eanglethird; in ev_tally()
325 if (newton_bond || j < nlocal) v_eatom[j] += eanglethird; in ev_tally()
326 if (newton_bond || k < nlocal) v_eatom[k] += eanglethird; in ev_tally()
339 if (newton_bond) { in ev_tally()
376 if (newton_bond || i < nlocal) { in ev_tally()
384 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | improper_harmonic_kokkos.cpp | 102 newton_bond = force->newton_bond; in compute()
115 if (newton_bond) { in compute()
121 if (newton_bond) { in compute()
372 if (newton_bond) ev.evdwl += eimproper; in ev_tally()
383 if (newton_bond || i1 < nlocal) d_eatom[i1] += eimproperquarter; in ev_tally()
384 if (newton_bond || i2 < nlocal) d_eatom[i2] += eimproperquarter; in ev_tally()
399 if (newton_bond) { in ev_tally()
443 if (newton_bond || i1 < nlocal) { in ev_tally()
451 if (newton_bond || i2 < nlocal) { in ev_tally()
459 if (newton_bond || i3 < nlocal) { in ev_tally()
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| H A D | bond_class2_kokkos.cpp | 91 newton_bond = force->newton_bond; in compute()
100 if (newton_bond) { in compute()
106 if (newton_bond) { in compute()
293 if (newton_bond) ev.evdwl += ebond; in ev_tally()
302 if (newton_bond || i < nlocal) d_eatom[i] += ebondhalf; in ev_tally()
303 if (newton_bond || j < nlocal) d_eatom[j] += ebondhalf; in ev_tally()
316 if (newton_bond) { in ev_tally()
344 if (newton_bond || i < nlocal) { in ev_tally()
352 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | dihedral_harmonic_kokkos.cpp | 101 newton_bond = force->newton_bond; in compute()
114 if (newton_bond) { in compute()
120 if (newton_bond) { in compute()
424 if (newton_bond) ev.evdwl += edihedral; in ev_tally()
435 if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter; in ev_tally()
436 if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter; in ev_tally()
451 if (newton_bond) { in ev_tally()
495 if (newton_bond || i1 < nlocal) { in ev_tally()
503 if (newton_bond || i2 < nlocal) { in ev_tally()
511 if (newton_bond || i3 < nlocal) { in ev_tally()
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| H A D | angle_charmm_kokkos.cpp | 94 newton_bond = force->newton_bond; in compute()
103 if (newton_bond) { in compute()
109 if (newton_bond) { in compute()
354 if (newton_bond) ev.evdwl += eangle; in ev_tally()
366 if (newton_bond || i < nlocal) d_eatom[i] += eanglethird; in ev_tally()
367 if (newton_bond || j < nlocal) d_eatom[j] += eanglethird; in ev_tally()
368 if (newton_bond || k < nlocal) d_eatom[k] += eanglethird; in ev_tally()
381 if (newton_bond) { in ev_tally()
418 if (newton_bond || i < nlocal) { in ev_tally()
426 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | bond_fene_kokkos.cpp | 100 newton_bond = force->newton_bond; in compute()
117 if (newton_bond) { in compute()
123 if (newton_bond) { in compute()
330 if (newton_bond) ev.evdwl += ebond; in ev_tally()
339 if (newton_bond || i < nlocal) v_eatom[i] += ebondhalf; in ev_tally()
340 if (newton_bond || j < nlocal) v_eatom[j] += ebondhalf; in ev_tally()
353 if (newton_bond) { in ev_tally()
381 if (newton_bond || i < nlocal) { in ev_tally()
389 if (newton_bond || j < nlocal) { in ev_tally()
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| H A D | dihedral_opls_kokkos.cpp | 100 newton_bond = force->newton_bond; in compute()
113 if (newton_bond) { in compute()
119 if (newton_bond) { in compute()
429 if (newton_bond) ev.evdwl += edihedral; in ev_tally()
440 if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter; in ev_tally()
441 if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter; in ev_tally()
456 if (newton_bond) { in ev_tally()
500 if (newton_bond || i1 < nlocal) { in ev_tally()
508 if (newton_bond || i2 < nlocal) { in ev_tally()
516 if (newton_bond || i3 < nlocal) { in ev_tally()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-SDK/ |
| H A D | angle_sdk.cpp | 80 int newton_bond = force->newton_bond; in compute() local
191 if (newton_bond || i1 < nlocal) { in compute()
197 if (newton_bond || i2 < nlocal) { in compute()
203 if (newton_bond || i3 < nlocal) { in compute()
210 ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, in compute()
368 if (newton_bond) { in ev_tally13()
378 if (newton_bond || i < nlocal) eatom[i] += 0.5*evdwl; in ev_tally13()
379 if (newton_bond || j < nlocal) eatom[j] += 0.5*evdwl; in ev_tally13()
392 if (newton_bond) { in ev_tally13()
420 if (newton_bond || i < nlocal) { in ev_tally13()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | improper_cossq.cpp | 71 int newton_bond = force->newton_bond; in compute() local
197 if (newton_bond || i1 < nlocal) { in compute()
203 if (newton_bond || i2 < nlocal) { in compute()
209 if (newton_bond || i3 < nlocal) { in compute()
215 if (newton_bond || i4 < nlocal) { in compute()
222 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, in compute()
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| H A D | angle_cosine_delta.cpp | 51 int newton_bond = force->newton_bond; in compute() local
125 if (newton_bond || i1 < nlocal) { in compute()
131 if (newton_bond || i2 < nlocal) { in compute()
137 if (newton_bond || i3 < nlocal) { in compute()
143 if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, in compute()
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