/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | pair_reaxff_kokkos.h | 55 template<int NEIGHFLAG, int EVFLAG> 66 template<int NEIGHFLAG> 81 template<int NEIGHFLAG> 159 template<int NEIGHFLAG> 181 template<int NEIGHFLAG> 304 template<int NEIGHFLAG> 309 template<int NEIGHFLAG> 313 template<int NEIGHFLAG> 317 template<int NEIGHFLAG> 321 template<int NEIGHFLAG> [all …]
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H A D | pair_vashishta_kokkos.h | 29 template<int NEIGHFLAG, int EVFLAG> 32 template<int NEIGHFLAG, int EVFLAG> 35 template<int NEIGHFLAG, int EVFLAG> 57 template<int NEIGHFLAG, int EVFLAG> 61 template<int NEIGHFLAG, int EVFLAG> 65 template<int NEIGHFLAG, int EVFLAG> 69 template<int NEIGHFLAG, int EVFLAG> 73 template<int NEIGHFLAG, int EVFLAG> 77 template<int NEIGHFLAG, int EVFLAG> 84 template<int NEIGHFLAG> [all …]
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H A D | pair_sw_kokkos.h | 29 template<int NEIGHFLAG, int EVFLAG> 32 template<int NEIGHFLAG, int EVFLAG> 35 template<int NEIGHFLAG, int EVFLAG> 57 template<int NEIGHFLAG, int EVFLAG> 61 template<int NEIGHFLAG, int EVFLAG> 65 template<int NEIGHFLAG, int EVFLAG> 69 template<int NEIGHFLAG, int EVFLAG> 73 template<int NEIGHFLAG, int EVFLAG> 77 template<int NEIGHFLAG, int EVFLAG> 84 template<int NEIGHFLAG> [all …]
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H A D | pair_exp6_rx_kokkos.h | 73 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 …]
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H A D | pair_dpd_fdt_energy_kokkos.h | 43 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 …]
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H A D | pair_tersoff_kokkos.h | 32 template<int NEIGHFLAG, int EVFLAG> 35 template<int NEIGHFLAG, int EVFLAG> 38 template<int NEIGHFLAG, int EVFLAG> 57 template<int NEIGHFLAG, int EVFLAG> 61 template<int NEIGHFLAG, int EVFLAG> 65 template<int NEIGHFLAG, int EVFLAG> 69 template<int NEIGHFLAG, int EVFLAG> 73 template<int NEIGHFLAG, int EVFLAG> 77 template<int NEIGHFLAG, int EVFLAG> 165 template<int NEIGHFLAG> [all …]
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H A D | pair_tersoff_mod_kokkos.h | 32 template<int NEIGHFLAG, int EVFLAG> 35 template<int NEIGHFLAG, int EVFLAG> 38 template<int NEIGHFLAG, int EVFLAG> 57 template<int NEIGHFLAG, int EVFLAG> 61 template<int NEIGHFLAG, int EVFLAG> 65 template<int NEIGHFLAG, int EVFLAG> 69 template<int NEIGHFLAG, int EVFLAG> 73 template<int NEIGHFLAG, int EVFLAG> 77 template<int NEIGHFLAG, int EVFLAG> 165 template<int NEIGHFLAG> [all …]
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H A D | pair_tersoff_zbl_kokkos.h | 32 template<int NEIGHFLAG, int EVFLAG> 35 template<int NEIGHFLAG, int EVFLAG> 38 template<int NEIGHFLAG, int EVFLAG> 57 template<int NEIGHFLAG, int EVFLAG> 61 template<int NEIGHFLAG, int EVFLAG> 65 template<int NEIGHFLAG, int EVFLAG> 69 template<int NEIGHFLAG, int EVFLAG> 73 template<int NEIGHFLAG, int EVFLAG> 77 template<int NEIGHFLAG, int EVFLAG> 164 template<int NEIGHFLAG> [all …]
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H A D | pair_coul_dsf_kokkos.cpp | 227 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG> 283 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 293 …ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*ecou… in operator ()() 296 …if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,ecoul,fpair,… in operator ()() 308 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG> 310 void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>,… in operator ()() argument 312 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAI… in operator ()() 318 template<int NEIGHFLAG, int NEWTON_PAIR> 334 if (NEIGHFLAG!=FULL) { in ev_tally() 352 if (NEIGHFLAG!=FULL) { in ev_tally() [all …]
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H A D | pair_coul_wolf_kokkos.cpp | 228 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG> 285 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 295 …ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*ecou… in operator ()() 298 …if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,ecoul,fpair,… in operator ()() 310 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG> 312 void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG… in operator ()() argument 314 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PA… in operator ()() 320 template<int NEIGHFLAG, int NEWTON_PAIR> 336 if (NEIGHFLAG!=FULL) { in ev_tally() 354 if (NEIGHFLAG!=FULL) { in ev_tally() [all …]
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H A D | pair_multi_lucy_rx_kokkos.h | 39 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>
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H A D | pair_dpd_fdt_energy_kokkos.cpp | 439 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 452 …ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*ev… in operator ()() 469 …this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,… in operator ()() 556 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 582 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 596 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 607 …ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*ev… in operator ()() 692 template<int NEIGHFLAG, int NEWTON_PAIR> 708 if (NEIGHFLAG!=FULL) { in ev_tally() 726 if (NEIGHFLAG!=FULL) { in ev_tally() [all …]
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H A D | pair_coul_dsf_kokkos.h | 32 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>
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H A D | fix_shake_kokkos.h | 33 template<int NEIGHFLAG, int EVFLAG> 78 template<int NEIGHFLAG, int EVFLAG> 80 void operator()(TagFixShakePostForce<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const; 82 template<int NEIGHFLAG, int EVFLAG> 84 void operator()(TagFixShakePostForce<NEIGHFLAG,EVFLAG>, const int&) const; 138 template<int NEIGHFLAG, int EVFLAG> 142 template<int NEIGHFLAG, int EVFLAG> 146 template<int NEIGHFLAG, int EVFLAG> 150 template<int NEIGHFLAG, int EVFLAG> 172 template<int NEIGHFLAG>
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H A D | pair_sw_kokkos.cpp | 243 template<int NEIGHFLAG, int EVFLAG> 376 this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>(), ii, ev); in operator ()() 484 this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG>(), ii, ev); in operator ()() 570 this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG>(), ii, ev); in operator ()() 793 template<int NEIGHFLAG> 812 if (NEIGHFLAG != FULL) in ev_tally() 825 if (NEIGHFLAG != FULL) { in ev_tally() 850 if (NEIGHFLAG != FULL) { in ev_tally() 869 template<int NEIGHFLAG> 890 if (NEIGHFLAG != FULL) { in ev_tally3() [all …]
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H A D | pair_coul_wolf_kokkos.h | 32 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>
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H A D | pair_kokkos.h | 54 template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void> 156 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < c.nlocal)) { 166 …ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*ev… 230 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < c.nlocal)) { 242 …ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*ev… 246 …ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*ec… 614 if (NEIGHFLAG!=FULL) { 659 if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) { 705 template<class PairStyle, unsigned NEIGHFLAG, class Specialisation> 735 template<class PairStyle, unsigned NEIGHFLAG, class Specialisation> [all …]
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H A D | pair_vashishta_kokkos.cpp | 234 template<int NEIGHFLAG, int EVFLAG> 358 template<int NEIGHFLAG, int EVFLAG> 368 template<int NEIGHFLAG, int EVFLAG> 460 template<int NEIGHFLAG, int EVFLAG> 774 template<int NEIGHFLAG> 791 if (NEIGHFLAG != FULL) in ev_tally() 804 if (NEIGHFLAG != FULL) { in ev_tally() 829 if (NEIGHFLAG != FULL) { in ev_tally() 848 template<int NEIGHFLAG> 866 if (NEIGHFLAG != FULL) { in ev_tally3() [all …]
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H A D | pair_eam_kokkos.h | 37 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>
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H A D | pair_eam_alloy_kokkos.h | 37 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>
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H A D | pair_eam_fs_kokkos.h | 37 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>
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H A D | pair_gran_hooke_history_kokkos.h | 35 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… 67 template<int NEIGHFLAG, int NEWTON_PAIR>
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H A D | pair_reaxff_kokkos.cpp | 1593 template<int NEIGHFLAG> 1654 if (NEIGHFLAG == HALF) { in operator ()() 1670 if (NEIGHFLAG == HALF) { in operator ()() 1723 if (NEIGHFLAG == HALF) { in operator ()() 3010 template<int NEIGHFLAG> 3381 template<int NEIGHFLAG> 3440 template<int NEIGHFLAG> 3462 template<int NEIGHFLAG> 3477 template<int NEIGHFLAG> 3513 template<int NEIGHFLAG> [all …]
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H A D | fix_qeq_reaxff_kokkos.h | 63 template<int NEIGHFLAG> 67 template<int NEIGHFLAG> 77 template<int NEIGHFLAG> 84 template<int NEIGHFLAG> 91 template<int NEIGHFLAG> 273 template <class DeviceType, int NEIGHFLAG> 346 template <class DeviceType,int NEIGHFLAG> 355 c.template sparse13_item<NEIGHFLAG>(ii); in operator() 372 template <class DeviceType,int NEIGHFLAG> 381 c.template sparse23_item<NEIGHFLAG>(ii); in operator() [all …]
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H A D | pair_eam_kokkos.cpp | 542 template<int NEIGHFLAG, int NEWTON_PAIR> 710 template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG> 717 auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>(); in operator ()() 786 if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { in operator ()() 794 … ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*phi; in operator ()() 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> 839 if (NEIGHFLAG!=FULL) { in ev_tally() 857 if (NEIGHFLAG!=FULL) { in ev_tally() [all …]
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