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Searched refs:NEWTON_PAIR (Results 1 – 25 of 241) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_exp6_rx_kokkos.h73 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
76 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
101 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
103 void operator()(TagPairExp6rxCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
105 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
107 void operator()(TagPairExp6rxCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
109 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
113 …template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool Site1EqSite2, bool UseAtomics, bool OneT…
117 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
119 void operator()(TagPairExp6rxComputeNoAtomics<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
[all …]
H A Dpair_dpd_fdt_energy_kokkos.h43 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
46 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
65 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
67 …void operator()(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const i…
69 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
71 …void operator()(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const i…
73 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
75 …void operator()(TagPairDPDfdtEnergyComputeNoSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const…
77 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
79 …void operator()(TagPairDPDfdtEnergyComputeNoSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const…
[all …]
H A Dpair_multi_lucy_rx_kokkos.h39 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
44 template<int NEIGHFLAG, int NEWTON_PAIR, bool ONE_TYPE>
82 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
84 …void operator()(TagPairMultiLucyRXCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,TABSTYLE>, const int&, EV_F…
86 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
88 …void operator()(TagPairMultiLucyRXCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,TABSTYLE>, const int&) cons…
93 template<int NEIGHFLAG, int NEWTON_PAIR, bool ONE_TYPE>
95 …void operator()(TagPairMultiLucyRXComputeLocalDensity<NEIGHFLAG,NEWTON_PAIR,ONE_TYPE>, const int&)…
97 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_coul_dsf_kokkos.h32 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
49 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
51 void operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
53 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
55 void operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
57 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_coul_wolf_kokkos.h32 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
49 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
51 …void operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
53 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
55 void operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
57 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_gran_hooke_history_kokkos.h35 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
55 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
57 …void operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const in…
58 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
60 …void operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const in…
62 template<int NEWTON_PAIR>
67 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_coul_dsf_kokkos.cpp227 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
283 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()()
308 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
312 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAI… in operator ()()
318 template<int NEIGHFLAG, int NEWTON_PAIR>
335 if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; in ev_tally()
336 if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; in ev_tally()
353 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
361 if (NEWTON_PAIR || j < nlocal) { in ev_tally()
381 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
[all …]
H A Dpair_coul_wolf_kokkos.cpp228 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
285 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()()
310 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
314 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PA… in operator ()()
320 template<int NEIGHFLAG, int NEWTON_PAIR>
337 if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; in ev_tally()
338 if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; in ev_tally()
355 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
363 if (NEWTON_PAIR || j < nlocal) { in ev_tally()
383 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
[all …]
H A Dpair_eam_kokkos.h37 template<int NEIGHFLAG, int NEWTON_PAIR>
46 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
73 template<int NEIGHFLAG, int NEWTON_PAIR>
75 void operator()(TagPairEAMKernelA<NEIGHFLAG,NEWTON_PAIR>, const int&) const;
93 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
95 void operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
97 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
99 void operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
101 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_eam_alloy_kokkos.h37 template<int NEIGHFLAG, int NEWTON_PAIR>
46 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
76 template<int NEIGHFLAG, int NEWTON_PAIR>
78 void operator()(TagPairEAMAlloyKernelA<NEIGHFLAG,NEWTON_PAIR>, const int&) const;
96 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
98 …void operator()(TagPairEAMAlloyKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
100 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
102 void operator()(TagPairEAMAlloyKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
104 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_eam_fs_kokkos.h37 template<int NEIGHFLAG, int NEWTON_PAIR>
46 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
76 template<int NEIGHFLAG, int NEWTON_PAIR>
78 void operator()(TagPairEAMFSKernelA<NEIGHFLAG,NEWTON_PAIR>, const int&) const;
96 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
98 void operator()(TagPairEAMFSKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
100 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
102 void operator()(TagPairEAMFSKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
104 template<int NEIGHFLAG, int NEWTON_PAIR>
H A Dpair_dpd_fdt_energy_kokkos.cpp389 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
465 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
469 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,… in operator ()()
626 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairDPDfdtEnergyComputeNoSplit<NEIGHFLA… in operator ()()
692 template<int NEIGHFLAG, int NEWTON_PAIR>
709 if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; in ev_tally()
710 if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; in ev_tally()
727 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
735 if (NEWTON_PAIR || j < nlocal) { in ev_tally()
755 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
[all …]
H A Dpair_gran_hooke_history_kokkos.cpp325 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
478 if (NEWTON_PAIR || j < nlocal) { in operator ()()
488 ev_tally_xyz_atom<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz); in operator ()()
490 ev_tally_xyz<NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz); in operator ()()
503 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
507 …is->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>(TagPairGranHookeHistoryCompute<N… in operator ()()
511 template<int NEWTON_PAIR>
526 if (NEWTON_PAIR) { in ev_tally_xyz()
554 template<int NEIGHFLAG, int NEWTON_PAIR>
571 if (NEWTON_PAIR || i < nlocal) { in ev_tally_xyz_atom()
[all …]
H A Dpair_eam_kokkos.cpp542 template<int NEIGHFLAG, int NEWTON_PAIR>
582 if (NEWTON_PAIR || j < nlocal) { in operator ()()
710 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
809 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
813 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EV… in operator ()()
819 template<int NEIGHFLAG, int NEWTON_PAIR>
840 if (NEWTON_PAIR || i < nlocal) a_eatom[i] += epairhalf; in ev_tally()
858 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
866 if (NEWTON_PAIR || j < nlocal) { in ev_tally()
886 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
[all …]
H A Dpair_multi_lucy_rx_kokkos.cpp270 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
435 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
439 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG,TABSTYLE>(TagPairMultiLucyRXCompute<NEIGHFL… in operator ()()
532 template<int NEIGHFLAG, int NEWTON_PAIR, bool ONE_TYPE>
771 template<int NEIGHFLAG, int NEWTON_PAIR>
788 if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; in ev_tally()
789 if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; in ev_tally()
806 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
814 if (NEWTON_PAIR || j < nlocal) { in ev_tally()
834 if (NEWTON_PAIR || i < nlocal) { in ev_tally()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/
H A Dpair_lj_cut_intel.cpp170 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
191 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
205 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
242 if (NEWTON_PAIR == 0) in eval()
299 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
302 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
305 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
323 if (NEWTON_PAIR) in eval()
328 if (NEWTON_PAIR == 0) in eval()
334 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_buck_intel.cpp155 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
197 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
211 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
235 if (NEWTON_PAIR == 0) in eval()
297 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
300 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
303 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
309 if (NEWTON_PAIR) in eval()
313 if (NEWTON_PAIR == 0) in eval()
319 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_buck_coul_cut_intel.cpp163 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
208 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
222 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
248 if (NEWTON_PAIR == 0) in eval()
327 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
330 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
333 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
341 if (NEWTON_PAIR) in eval()
345 if (NEWTON_PAIR == 0) in eval()
351 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_dpd_intel.cpp198 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
219 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
241 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
278 if (NEWTON_PAIR == 0) in eval()
351 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
354 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
357 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
367 if (NEWTON_PAIR) in eval()
372 if (NEWTON_PAIR == 0) in eval()
376 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_lj_charmm_coul_charmm_intel.cpp176 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
222 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
236 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
271 if (NEWTON_PAIR == 0) in eval()
377 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
380 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
383 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
390 if (NEWTON_PAIR) in eval()
394 if (NEWTON_PAIR == 0) in eval()
398 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_eam_intel.cpp172 if (NEWTON_PAIR) in eval()
272 if (NEWTON_PAIR) { in eval()
355 if (NEWTON_PAIR) { in eval()
364 if (NEWTON_PAIR) in eval()
371 if (NEWTON_PAIR && nthreads > 1) { in eval()
417 if (NEWTON_PAIR) { in eval()
507 if (NEWTON_PAIR == 0) in eval()
598 if (NEWTON_PAIR) in eval()
602 if (NEWTON_PAIR == 0) in eval()
606 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_lj_charmm_coul_long_intel.cpp186 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
242 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
256 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
291 if (NEWTON_PAIR == 0) in eval()
442 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
445 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
448 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
455 if (NEWTON_PAIR) in eval()
459 if (NEWTON_PAIR == 0) in eval()
463 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_lj_cut_coul_long_intel.cpp180 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
235 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
249 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
283 if (NEWTON_PAIR == 0) in eval()
405 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
408 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
411 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
418 if (NEWTON_PAIR) in eval()
422 if (NEWTON_PAIR == 0) in eval()
427 if (NEWTON_PAIR) { in eval()
[all …]
H A Dpair_buck_coul_long_intel.cpp179 IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag, in eval()
235 if (NEWTON_PAIR == 0 && inum != nlocal) in eval()
249 if (NEWTON_PAIR) foff = tid * f_stride - minlocal; in eval()
283 if (NEWTON_PAIR == 0) in eval()
406 if (NEWTON_PAIR) f[j].x -= fpx; in eval()
409 if (NEWTON_PAIR) f[j].y -= fpy; in eval()
412 if (NEWTON_PAIR) f[j].z -= fpz; in eval()
419 if (NEWTON_PAIR) in eval()
423 if (NEWTON_PAIR == 0) in eval()
427 if (NEWTON_PAIR) { in eval()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_eim_omp.cpp94 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
152 if (NEWTON_PAIR || j < nlocal) { in eval()
164 if (NEWTON_PAIR) { in eval()
226 if (NEWTON_PAIR || j < nlocal) { in eval()
238 if (NEWTON_PAIR) { in eval()
278 e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr); in eval()
335 if (NEWTON_PAIR || j < nlocal) { in eval()
342 if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, in eval()

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