| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | ntopo_improper_all.cpp | 55 nimproperlist = 0; in build()
79 if (nimproperlist == maximproper) { in build()
83 improperlist[nimproperlist][0] = atom1; in build()
84 improperlist[nimproperlist][1] = atom2; in build()
85 improperlist[nimproperlist][2] = atom3; in build()
86 improperlist[nimproperlist][3] = atom4; in build()
87 improperlist[nimproperlist][4] = improper_type[i][m]; in build()
88 nimproperlist++; in build()
92 if (cluster_check) dihedral_check(nimproperlist,improperlist); in build()
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| H A D | ntopo_improper_partial.cpp | 56 nimproperlist = 0; in build()
83 if (nimproperlist == maximproper) { in build()
87 improperlist[nimproperlist][0] = atom1; in build()
88 improperlist[nimproperlist][1] = atom2; in build()
89 improperlist[nimproperlist][2] = atom3; in build()
90 improperlist[nimproperlist][3] = atom4; in build()
91 improperlist[nimproperlist][4] = improper_type[i][m]; in build()
92 nimproperlist++; in build()
96 if (cluster_check) dihedral_check(nimproperlist,improperlist); in build()
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| H A D | ntopo_improper_template.cpp | 62 nimproperlist = 0; in build()
99 if (nimproperlist == maximproper) { in build()
103 improperlist[nimproperlist][0] = atom1; in build()
104 improperlist[nimproperlist][1] = atom2; in build()
105 improperlist[nimproperlist][2] = atom3; in build()
106 improperlist[nimproperlist][3] = atom4; in build()
107 improperlist[nimproperlist][4] = improper_type[iatom][m]; in build()
108 nimproperlist++; in build()
113 if (cluster_check) dihedral_check(nimproperlist,improperlist); in build()
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| H A D | improper_hybrid.cpp | 36 nimproperlist = nullptr; in ImproperHybrid()
55 delete[] nimproperlist; in ~ImproperHybrid()
82 if (m >= 0) nimproperlist[m]++; in compute()
85 if (nimproperlist[m] > maximproper[m]) { in compute()
90 nimproperlist[m] = 0; in compute()
95 n = nimproperlist[m]; in compute()
101 nimproperlist[m]++; in compute()
122 neighbor->nimproperlist = nimproperlist[m]; in compute()
154 neighbor->nimproperlist = nimproperlist_orig; in compute()
169 nimproperlist = new int[nstyles]; in allocate()
[all …]
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| H A D | improper_hybrid.h | 46 int *nimproperlist; // # of impropers in sub-style improperlists variable
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| H A D | ntopo.h | 23 int nbondlist, nanglelist, ndihedrallist, nimproperlist;
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| H A D | neighbor.h | 102 int nimproperlist; // list of impropers to compute variable
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | improper_hybrid.cpp | 83 delete [] nimproperlist; in ~ImproperHybrid()
111 nimproperlist[m]++; in compute()
114 if (nimproperlist[m] > maximproper[m]) { in compute()
116 maximproper[m] = nimproperlist[m] + EXTRA; in compute()
120 nimproperlist[m] = 0; in compute()
125 n = nimproperlist[m]; in compute()
131 nimproperlist[m]++; in compute()
143 neighbor->nimproperlist = nimproperlist[m]; in compute()
169 neighbor->nimproperlist = nimproperlist_orig; in compute()
184 nimproperlist = new int[nstyles]; in allocate()
[all …]
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| H A D | neigh_bond.cpp | 511 nimproperlist = 0; in improper_all()
535 if (nimproperlist == maximproper) { in improper_all()
539 improperlist[nimproperlist][0] = atom1; in improper_all()
540 improperlist[nimproperlist][1] = atom2; in improper_all()
541 improperlist[nimproperlist][2] = atom3; in improper_all()
542 improperlist[nimproperlist][3] = atom4; in improper_all()
544 nimproperlist++; in improper_all()
565 nimproperlist = 0; in improper_partial()
590 if (nimproperlist == maximproper) { in improper_partial()
594 improperlist[nimproperlist][0] = atom1; in improper_partial()
[all …]
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| H A D | improper_hybrid.h | 78 int *nimproperlist; // # of impropers in sub-style improperlists
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| H A D | neighbor.h | 115 int nimproperlist; // list of impropers to compute variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | neigh_bond_kokkos.cpp | 936 neighbor->nimproperlist = h_nlist(); in improper_all()
941 maximproper = neighbor->nimproperlist + BONDDELTA; in improper_all()
984 v_improperlist(nimproperlist,0) = atom1; in operator ()()
985 v_improperlist(nimproperlist,1) = atom2; in operator ()()
986 v_improperlist(nimproperlist,2) = atom3; in operator ()()
987 v_improperlist(nimproperlist,3) = atom4; in operator ()()
1035 neighbor->nimproperlist = h_nlist(); in improper_partial()
1084 v_improperlist(nimproperlist,0) = atom1; in operator ()()
1085 v_improperlist(nimproperlist,1) = atom2; in operator ()()
1086 v_improperlist(nimproperlist,2) = atom3; in operator ()()
[all …]
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| H A D | improper_harmonic_kokkos.cpp | 100 int nimproperlist = neighborKK->nimproperlist; in compute() local
116 …educe(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<1,1> >(0,nimproperlist),*this,ev); in compute()
118 …educe(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<0,1> >(0,nimproperlist),*this,ev); in compute()
122 …llel_for(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<1,0> >(0,nimproperlist),*this); in compute()
124 …llel_for(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<0,0> >(0,nimproperlist),*this); in compute()
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| H A D | improper_class2_kokkos.cpp | 109 int nimproperlist = neighborKK->nimproperlist; in compute() local
127 …_reduce(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<1,1> >(0,nimproperlist),*this,ev); in compute()
129 …_reduce(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<0,1> >(0,nimproperlist),*this,ev); in compute()
133 …rallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<1,0> >(0,nimproperlist),*this); in compute()
135 …rallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<0,0> >(0,nimproperlist),*this); in compute()
151 …duce(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<1,1> >(0,nimproperlist),*this,ev); in compute()
153 …duce(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<0,1> >(0,nimproperlist),*this,ev); in compute()
157 …lel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<1,0> >(0,nimproperlist),*this); in compute()
159 …lel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<0,0> >(0,nimproperlist),*this); in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | improper_cossq.cpp | 69 int nimproperlist = neighbor->nimproperlist; in compute() local
73 for (n = 0; n < nimproperlist; n++) { in compute()
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| H A D | improper_distance.cpp | 75 int nimproperlist = neighbor->nimproperlist; in compute() local
79 for (n = 0; n < nimproperlist; n++) { in compute()
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| H A D | improper_ring.cpp | 103 int nimproperlist = neighbor->nimproperlist; in compute() local
110 for (n = 0; n < nimproperlist; n++) in compute()
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| H A D | improper_fourier.cpp | 65 int nimproperlist = neighbor->nimproperlist; in compute() local
67 for (n = 0; n < nimproperlist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | improper_harmonic.cpp | 68 int nimproperlist = neighbor->nimproperlist; in compute() local
72 for (n = 0; n < nimproperlist; n++) { in compute()
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| H A D | improper_umbrella.cpp | 72 int nimproperlist = neighbor->nimproperlist; in compute() local
76 for (n = 0; n < nimproperlist; n++) { in compute()
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| H A D | improper_cvff.cpp | 68 int nimproperlist = neighbor->nimproperlist; in compute() local
72 for (n = 0; n < nimproperlist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/ |
| H A D | improper_distharm.cpp | 75 int nimproperlist = neighbor->nimproperlist; in compute() local
79 for (n = 0; n < nimproperlist; n++) { in compute()
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| H A D | improper_sqdistharm.cpp | 75 int nimproperlist = neighbor->nimproperlist; in compute() local
79 for (n = 0; n < nimproperlist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
| H A D | improper_inversion_harmonic.cpp | 71 int nimproperlist = neighbor->nimproperlist; in compute() local
73 for (n = 0; n < nimproperlist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
| H A D | improper_class2.cpp | 107 int nimproperlist = neighbor->nimproperlist; in compute() local
111 for (n = 0; n < nimproperlist; n++) { in compute()
631 int nimproperlist = neighbor->nimproperlist; in angleangle() local
635 for (n = 0; n < nimproperlist; n++) { in angleangle()
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