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Searched refs:NEWTON_BOND (Results 1 – 25 of 138) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dimproper_class2_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
34 template<int NEWTON_BOND, int EVFLAG>
50 template<int NEWTON_BOND, int EVFLAG>
52 void operator()(TagImproperClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
54 template<int NEWTON_BOND, int EVFLAG>
56 void operator()(TagImproperClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;
58 template<int NEWTON_BOND, int EVFLAG>
60 void operator()(TagImproperClass2AngleAngle<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
62 template<int NEWTON_BOND, int EVFLAG>
64 void operator()(TagImproperClass2AngleAngle<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dangle_cosine_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dangle_harmonic_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dbond_harmonic_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dbond_class2_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
48 template<int NEWTON_BOND, int EVFLAG>
50 void operator()(TagBondClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
52 template<int NEWTON_BOND, int EVFLAG>
54 void operator()(TagBondClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dbond_fene_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Ddihedral_harmonic_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Ddihedral_opls_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dangle_class2_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
48 template<int NEWTON_BOND, int EVFLAG>
50 void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
52 template<int NEWTON_BOND, int EVFLAG>
54 void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dangle_charmm_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
46 template<int NEWTON_BOND, int EVFLAG>
48 void operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
50 template<int NEWTON_BOND, int EVFLAG>
52 void operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dimproper_harmonic_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Ddihedral_class2_kokkos.h31 template<int NEWTON_BOND, int EVFLAG>
47 template<int NEWTON_BOND, int EVFLAG>
49 void operator()(TagDihedralClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
51 template<int NEWTON_BOND, int EVFLAG>
53 void operator()(TagDihedralClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;
H A Dbond_harmonic_kokkos.cpp137 template<int NEWTON_BOND, int EVFLAG>
139 void BondHarmonicKokkos<DeviceType>::operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const i… in operator ()() argument
165 if (NEWTON_BOND || i1 < nlocal) { in operator ()()
171 if (NEWTON_BOND || i2 < nlocal) { in operator ()()
181 template<int NEWTON_BOND, int EVFLAG>
183 void BondHarmonicKokkos<DeviceType>::operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const i… in operator ()() argument
185 …this->template operator()<NEWTON_BOND,EVFLAG>(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev); in operator ()()
H A Dangle_cosine_kokkos.cpp141 template<int NEWTON_BOND, int EVFLAG>
143 void AngleCosineKokkos<DeviceType>::operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int… in operator ()() argument
198 if (NEWTON_BOND || i1 < nlocal) { in operator ()()
204 if (NEWTON_BOND || i2 < nlocal) { in operator ()()
210 if (NEWTON_BOND || i3 < nlocal) { in operator ()()
221 template<int NEWTON_BOND, int EVFLAG>
223 void AngleCosineKokkos<DeviceType>::operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int… in operator ()() argument
225 this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>(), n, ev); in operator ()()
H A Dbond_class2_kokkos.cpp139 template<int NEWTON_BOND, int EVFLAG>
141 void BondClass2Kokkos<DeviceType>::operator()(TagBondClass2Compute<NEWTON_BOND,EVFLAG>, const int &… in operator ()() argument
170 if (NEWTON_BOND || i1 < nlocal) { in operator ()()
176 if (NEWTON_BOND || i2 < nlocal) { in operator ()()
188 template<int NEWTON_BOND, int EVFLAG>
190 void BondClass2Kokkos<DeviceType>::operator()(TagBondClass2Compute<NEWTON_BOND,EVFLAG>, const int &… in operator ()() argument
192 this->template operator()<NEWTON_BOND,EVFLAG>(TagBondClass2Compute<NEWTON_BOND,EVFLAG>(), n, ev); in operator ()()
H A Dangle_harmonic_kokkos.cpp142 template<int NEWTON_BOND, int EVFLAG>
144 void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const… in operator ()() argument
207 if (NEWTON_BOND || i1 < nlocal) { in operator ()()
213 if (NEWTON_BOND || i2 < nlocal) { in operator ()()
219 if (NEWTON_BOND || i3 < nlocal) { in operator ()()
230 template<int NEWTON_BOND, int EVFLAG>
232 void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const… in operator ()() argument
234 …this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev… in operator ()()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dimproper_fourier_omp.cpp83 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
117 add1_thr<EVFLAG,EFLAG,NEWTON_BOND>(i1,i2,i3,i4,type, in eval()
122 add1_thr<EVFLAG,EFLAG,NEWTON_BOND>(i1,i4,i2,i3,type, in eval()
126 add1_thr<EVFLAG,EFLAG,NEWTON_BOND>(i1,i3,i4,i2,type, in eval()
134 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
238 if (NEWTON_BOND || i1 < nlocal) { in add1_thr()
244 if (NEWTON_BOND || i2 < nlocal) { in add1_thr()
250 if (NEWTON_BOND || i3 < nlocal) { in add1_thr()
256 if (NEWTON_BOND || i4 < nlocal) { in add1_thr()
263 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4, in add1_thr()
H A Dbond_quartic_omp.cpp86 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
159 if (NEWTON_BOND || i1 < nlocal) { in eval()
165 if (NEWTON_BOND || i2 < nlocal) { in eval()
171 if (EVFLAG) ev_tally_thr(this,i1,i2,nlocal,NEWTON_BOND,ebond,fbond,delx,dely,delz,thr); in eval()
184 if (NEWTON_BOND || i1 < nlocal) { in eval()
189 if (NEWTON_BOND || i2 < nlocal) { in eval()
195 if (EVFLAG) ev_tally_thr(force->pair,i1,i2,nlocal,NEWTON_BOND, in eval()
H A Ddihedral_charmm_omp.cpp89 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
237 if (NEWTON_BOND || i1 < nlocal) { in eval()
243 if (NEWTON_BOND || i2 < nlocal) { in eval()
249 if (NEWTON_BOND || i3 < nlocal) { in eval()
255 if (NEWTON_BOND || i4 < nlocal) { in eval()
262 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
289 if (NEWTON_BOND || i1 < nlocal) { in eval()
294 if (NEWTON_BOND || i4 < nlocal) { in eval()
300 if (EVFLAG) ev_tally_thr(force->pair,i1,i4,nlocal,NEWTON_BOND, in eval()
H A Dangle_cosine_omp.cpp81 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
144 if (NEWTON_BOND || i1 < nlocal) { in eval()
150 if (NEWTON_BOND || i2 < nlocal) { in eval()
156 if (NEWTON_BOND || i3 < nlocal) { in eval()
162 if (EVFLAG) ev_tally_thr(this,i1,i2,i3,nlocal,NEWTON_BOND,eangle,f1,f3, in eval()
H A Dimproper_cossq_omp.cpp83 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
222 if (NEWTON_BOND || i1 < nlocal) { in eval()
228 if (NEWTON_BOND || i2 < nlocal) { in eval()
234 if (NEWTON_BOND || i3 < nlocal) { in eval()
240 if (NEWTON_BOND || i4 < nlocal) { in eval()
247 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, in eval()
H A Dbond_gromos_omp.cpp78 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
111 if (NEWTON_BOND || i1 < nlocal) { in eval()
117 if (NEWTON_BOND || i2 < nlocal) { in eval()
123 if (EVFLAG) ev_tally_thr(this,i1,i2,nlocal,NEWTON_BOND, in eval()
H A Dbond_harmonic_omp.cpp80 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
116 if (NEWTON_BOND || i1 < nlocal) { in eval()
122 if (NEWTON_BOND || i2 < nlocal) { in eval()
128 if (EVFLAG) ev_tally_thr(this,i1,i2,nlocal,NEWTON_BOND, in eval()
H A Dbond_table_omp.cpp80 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
114 if (NEWTON_BOND || i1 < nlocal) { in eval()
120 if (NEWTON_BOND || i2 < nlocal) { in eval()
126 if (EVFLAG) ev_tally_thr(this,i1,i2,nlocal,NEWTON_BOND, in eval()
/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/
H A Ddihedral_charmm_intel.cpp347 if (NEWTON_BOND || i2 < nlocal) {
353 if (NEWTON_BOND || i3 < nlocal) {
375 if (NEWTON_BOND || i1 < nlocal) {
380 if (NEWTON_BOND || i4 < nlocal) {
388 if (NEWTON_BOND || i1 < nlocal)
390 if (NEWTON_BOND || i4 < nlocal)
403 if (NEWTON_BOND || i1 < nlocal)
430 if (NEWTON_BOND || i1 < nlocal) {
436 if (NEWTON_BOND || i4 < nlocal) {
744 if (NEWTON_BOND) ev_pre = one;
[all …]

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