/dports/science/sparta/sparta-20Oct2021/src/KOKKOS/ |
H A D | compute_property_grid_kokkos.cpp | 102 if (d_cinfo[i].mask & groupbit) d_vector[i] = d_cells[i].id; in operator ()() 106 if (d_cinfo[i].mask & groupbit) d_vector[i] = d_cells[i].proc; in operator ()() 110 if (d_cinfo[i].mask & groupbit) d_vector[i] = d_cells[i].lo[0]; in operator ()() 114 if (d_cinfo[i].mask & groupbit) d_vector[i] = d_cells[i].lo[1]; in operator ()() 118 if (d_cinfo[i].mask & groupbit) d_vector[i] = d_cells[i].lo[2]; in operator ()() 134 if (d_cinfo[i].mask & groupbit) in operator ()() 139 if (d_cinfo[i].mask & groupbit) in operator ()() 144 if (d_cinfo[i].mask & groupbit) in operator ()() 194 if (d_cinfo[i].mask & groupbit) in operator ()() 199 if (d_cinfo[i].mask & groupbit) in operator ()() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | delete_bonds.cpp | 158 if (!any_flag && mask[i] & groupbit && mask[atom1] & groupbit) in command() 160 if (any_flag && (mask[i] & groupbit || mask[atom1] & groupbit)) in command() 195 if (!any_flag && mask[atom1] & groupbit && mask[atom2] & groupbit && in command() 197 if (any_flag && (mask[atom1] & groupbit || mask[atom2] & groupbit || in command() 234 if (!any_flag && mask[atom1] & groupbit && mask[atom2] & groupbit && in command() 235 mask[atom3] & groupbit && mask[atom4] & groupbit) consider = 1; in command() 236 if (any_flag && (mask[atom1] & groupbit || mask[atom2] & groupbit || in command() 237 mask[atom3] & groupbit || mask[atom4] & groupbit)) in command() 275 mask[atom3] & groupbit && mask[atom4] & groupbit) consider = 1; in command() 277 mask[atom3] & groupbit || mask[atom4] & groupbit)) in command() [all …]
|
H A D | compute_property_atom.cpp | 508 if (mask[i] & groupbit) buf[n] = me; in pack_proc() 665 if (mask[i] & groupbit) in pack_xs_triclinic() 685 if (mask[i] & groupbit) in pack_ys_triclinic() 704 if (mask[i] & groupbit) in pack_zs_triclinic() 723 if (mask[i] & groupbit) in pack_xu() 742 if (mask[i] & groupbit) in pack_yu() 761 if (mask[i] & groupbit) in pack_zu() 781 if (mask[i] & groupbit) { in pack_xu_triclinic() 804 if (mask[i] & groupbit) { in pack_yu_triclinic() 826 if (mask[i] & groupbit) { in pack_zu_triclinic() [all …]
|
H A D | fix_store_state.cpp | 837 if (mask[i] & groupbit) in pack_xs_triclinic() 857 if (mask[i] & groupbit) in pack_ys_triclinic() 876 if (mask[i] & groupbit) in pack_zs_triclinic() 895 if (mask[i] & groupbit) { in pack_xu() 1025 if (mask[i] & groupbit) in pack_xsu() 1045 if (mask[i] & groupbit) in pack_ysu() 1066 if (mask[i] & groupbit) in pack_zsu() 1086 if (mask[i] & groupbit) in pack_xsu_triclinic() 1107 if (mask[i] & groupbit) in pack_ysu_triclinic() 1128 if (mask[i] & groupbit) in pack_zsu_triclinic() [all …]
|
H A D | compute_temp_partial.cpp | 116 if (mask[i] & groupbit) in compute_scalar() 121 if (mask[i] & groupbit) in compute_scalar() 153 if (mask[i] & groupbit) { in compute_vector() 226 if (mask[i] & groupbit) { in remove_bias_all() 233 if (mask[i] & groupbit) { in remove_bias_all() 240 if (mask[i] & groupbit) { in remove_bias_all() 261 if (mask[i] & groupbit) v[i][0] = 0.0; in reapply_bias_all() 265 if (mask[i] & groupbit) v[i][1] = 0.0; in reapply_bias_all() 310 if (mask[i] & groupbit) in restore_bias_all() 315 if (mask[i] & groupbit) in restore_bias_all() [all …]
|
H A D | group.cpp | 946 if (mask[i] & groupbit) { in bounds() 1043 if (mask[i] & groupbit) { in xcm() 1052 if (mask[i] & groupbit) { in xcm() 1146 if (mask[i] & groupbit) { in vcm() 1235 if (mask[i] & groupbit) { in fcm() 1291 if (mask[i] & groupbit) in ke() 1296 if (mask[i] & groupbit) in ke() 1368 if (mask[i] & groupbit) { in gyration() 1451 if (mask[i] & groupbit) { in angmom() 1532 if (mask[i] & groupbit) { in torque() [all …]
|
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | delete_bonds.cpp | 172 if (!any_flag && mask[i] & groupbit && mask[atom1] & groupbit) in command() 174 if (any_flag && (mask[i] & groupbit || mask[atom1] & groupbit)) in command() 206 if (!any_flag && mask[atom1] & groupbit && mask[atom2] & groupbit && in command() 208 if (any_flag && (mask[atom1] & groupbit || mask[atom2] & groupbit || in command() 242 if (!any_flag && mask[atom1] & groupbit && mask[atom2] & groupbit && in command() 243 mask[atom3] & groupbit && mask[atom4] & groupbit) consider = 1; in command() 245 mask[atom3] & groupbit || mask[atom4] & groupbit)) in command() 280 mask[atom3] & groupbit && mask[atom4] & groupbit) consider = 1; in command() 282 mask[atom3] & groupbit || mask[atom4] & groupbit)) in command() 326 if (!any_flag && mask[i] & groupbit && mask[atom1] & groupbit) in command() [all …]
|
H A D | compute_property_atom.cpp | 483 if (mask[i] & groupbit) buf[n] = req; in pack_eq_radius() 624 if (mask[i] & groupbit) in pack_xs_triclinic() 644 if (mask[i] & groupbit) in pack_ys_triclinic() 663 if (mask[i] & groupbit) in pack_zs_triclinic() 682 if (mask[i] & groupbit) in pack_xu() 701 if (mask[i] & groupbit) in pack_yu() 720 if (mask[i] & groupbit) in pack_zu() 740 if (mask[i] & groupbit) { in pack_xu_triclinic() 763 if (mask[i] & groupbit) { in pack_yu_triclinic() 785 if (mask[i] & groupbit) { in pack_zu_triclinic() [all …]
|
H A D | group.cpp | 863 if (mask[i] & groupbit) { in bounds() 958 if (mask[i] & groupbit) { in xcm() 968 if (mask[i] & groupbit) { in xcm() 1062 if (mask[i] & groupbit) { in vcm() 1071 if (mask[i] & groupbit) { in vcm() 1153 if (mask[i] & groupbit) { in fcm() 1209 if (mask[i] & groupbit) in ke() 1311 if (mask[i] & groupbit) { in gyration() 1393 if (mask[i] & groupbit) { in angmom() 1475 if (mask[i] & groupbit) { in torque() [all …]
|
H A D | fix_store_state.cpp | 626 if (mask[i] & groupbit) vbuf[n] = tag[i]; in pack_id() 798 if (mask[i] & groupbit) in pack_xs_triclinic() 818 if (mask[i] & groupbit) in pack_ys_triclinic() 837 if (mask[i] & groupbit) in pack_zs_triclinic() 856 if (mask[i] & groupbit) { in pack_xu() 876 if (mask[i] & groupbit) { in pack_yu() 896 if (mask[i] & groupbit) { in pack_zu() 917 if (mask[i] & groupbit) { in pack_xu_triclinic() 941 if (mask[i] & groupbit) { in pack_yu_triclinic() 964 if (mask[i] & groupbit) { in pack_zu_triclinic() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/ |
H A D | compute_spec_atom.cpp | 199 if (mask[i] & groupbit) buf[n] = q[i]; in pack_q() 216 if (mask[i] & groupbit) buf[n] = x[i][0]; in pack_x() 233 if (mask[i] & groupbit) buf[n] = x[i][1]; in pack_y() 250 if (mask[i] & groupbit) buf[n] = x[i][2]; in pack_z() 267 if (mask[i] & groupbit) buf[n] = v[i][0]; in pack_vx() 284 if (mask[i] & groupbit) buf[n] = v[i][1]; in pack_vy() 301 if (mask[i] & groupbit) buf[n] = v[i][2]; in pack_vz() 315 if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][0]; in pack_abo01() 329 if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][1]; in pack_abo02() 343 if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][2]; in pack_abo03() [all …]
|
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
H A D | fix_nh_cuda_kernel.cu | 38 d = ((_mask[i] & groupbit)) ? d : X_F(0.0); in check_distance() 50 if(i < _nlocal && _mask[i] & groupbit) { in FixNHCuda_nh_v_press_Kernel() 74 __global__ void FixNHCuda_nh_v_temp_Kernel(int groupbit, F_FLOAT factor_eta) in FixNHCuda_nh_v_temp_Kernel() argument 78 if(i < _nlocal && _mask[i] & groupbit) { in FixNHCuda_nh_v_temp_Kernel() 91 if(i < _nlocal && _mask[i] & groupbit) { in FixNHCuda_nh_v_press_and_nve_v_NoBias_Kernel() 122 __global__ void FixNHCuda_nve_v_Kernel(int groupbit) in FixNHCuda_nve_v_Kernel() argument 127 if(i < _nlocal && _mask[i] & groupbit) { in FixNHCuda_nve_v_Kernel() 146 __global__ void FixNHCuda_nve_x_Kernel(int groupbit) in FixNHCuda_nve_x_Kernel() argument 152 if(i < _nlocal && _mask[i] & groupbit) { in FixNHCuda_nve_x_Kernel() 165 check_distance(xtmp, ytmp, ztmp, i, groupbit); in FixNHCuda_nve_x_Kernel() [all …]
|
H A D | fix_nh_cuda_cu.h | 27 extern "C" void Cuda_FixNHCuda_nh_v_press(cuda_shared_data* sdata, int groupbit, double* factor_h, … 28 extern "C" void Cuda_FixNHCuda_nh_v_temp(cuda_shared_data* sdata, int groupbit, F_FLOAT factor_eta,… 29 extern "C" void Cuda_FixNHCuda_nh_v_press_and_nve_v_NoBias(cuda_shared_data* sdata, int groupbit, d… 30 extern "C" void Cuda_FixNHCuda_nve_v(cuda_shared_data* sdata, int groupbit, int mynlocal); //mynloc… 31 extern "C" void Cuda_FixNHCuda_nve_x(cuda_shared_data* sdata, int groupbit, int mynlocal); //mynloc… 32 extern "C" void Cuda_FixNHCuda_nve_v_and_nh_v_press_NoBias(cuda_shared_data* sdata, int groupbit, d…
|
H A D | fix_nve_cuda_kernel.cu | 24 …e __device__ void check_distance(X_FLOAT &xtmp, X_FLOAT &ytmp, X_FLOAT &ztmp, int &i, int groupbit) in check_distance() argument 34 d = ((i < _nlocal) && (_mask[i] & groupbit)) ? d : X_F(0.0); in check_distance() 42 __global__ void FixNVECuda_InitialIntegrate_Kernel(int groupbit) in FixNVECuda_InitialIntegrate_Kernel() argument 52 if(_mask[i] & groupbit) { in FixNVECuda_InitialIntegrate_Kernel() 82 if(i < _nlocal && _mask[i] & groupbit) { in FixNVECuda_InitialIntegrate_Kernel() 109 check_distance(xtmp, ytmp, ztmp, i, groupbit); in FixNVECuda_InitialIntegrate_Kernel() 112 __global__ void FixNVECuda_FinalIntegrate_Kernel(int groupbit) in FixNVECuda_FinalIntegrate_Kernel() argument 121 if(_mask[i] & groupbit) { in FixNVECuda_FinalIntegrate_Kernel() 144 if(i < _nlocal && _mask[i] & groupbit) { in FixNVECuda_FinalIntegrate_Kernel()
|
H A D | fix_nh_cuda.cu | 82 void Cuda_FixNHCuda_nh_v_press(cuda_shared_data* sdata, int groupbit, double* factor_h, int mynloca… in Cuda_FixNHCuda_nh_v_press() argument 111 FixNHCuda_nh_v_press_Kernel <<< grid, threads>>> (groupbit, factor, p_triclinic, factor2); in Cuda_FixNHCuda_nh_v_press() 117 void Cuda_FixNHCuda_nh_v_press_and_nve_v_NoBias(cuda_shared_data* sdata, int groupbit, double* fact… in Cuda_FixNHCuda_nh_v_press_and_nve_v_NoBias() argument 140 …FixNHCuda_nh_v_press_and_nve_v_NoBias_Kernel <<< grid, threads>>> (groupbit, factor, p_triclinic, … in Cuda_FixNHCuda_nh_v_press_and_nve_v_NoBias() 146 void Cuda_FixNHCuda_nh_v_temp(cuda_shared_data* sdata, int groupbit, F_FLOAT factor_eta, int mynloc… in Cuda_FixNHCuda_nh_v_temp() argument 167 FixNHCuda_nh_v_temp_Kernel <<< grid, threads>>> (groupbit, factor_eta); in Cuda_FixNHCuda_nh_v_temp() 172 void Cuda_FixNHCuda_nve_v(cuda_shared_data* sdata, int groupbit, int mynlocal) //mynlocal can be nf… in Cuda_FixNHCuda_nve_v() argument 193 FixNHCuda_nve_v_Kernel <<< grid, threads>>> (groupbit); in Cuda_FixNHCuda_nve_v() 199 void Cuda_FixNHCuda_nve_x(cuda_shared_data* sdata, int groupbit, int mynlocal) //mynlocal can be nf… in Cuda_FixNHCuda_nve_x() argument 221 FixNHCuda_nve_x_Kernel <<< grid, threads>>> (groupbit); in Cuda_FixNHCuda_nve_x() [all …]
|
H A D | compute_temp_partial_cuda_cu.h | 27 extern "C" void Cuda_ComputeTempPartialCuda_Vector(cuda_shared_data* sdata, int groupbit, ENERGY_FL… 28 extern "C" void Cuda_ComputeTempPartialCuda_Scalar(cuda_shared_data* sdata, int groupbit, ENERGY_FL… 29 extern "C" void Cuda_ComputeTempPartialCuda_RemoveBiasAll(cuda_shared_data* sdata, int groupbit, in… 30 extern "C" void Cuda_ComputeTempPartialCuda_RestoreBiasAll(cuda_shared_data* sdata, int groupbit, i…
|
H A D | compute_temp_partial_cuda.cu | 71 void Cuda_ComputeTempPartialCuda_Vector(cuda_shared_data* sdata, int groupbit, ENERGY_FLOAT* t, int… in Cuda_ComputeTempPartialCuda_Vector() argument 85 …Vector_Kernel <<< grid, threads, threads.x* 6* sizeof(ENERGY_FLOAT)>>> (groupbit, xflag, yflag, zf… in Cuda_ComputeTempPartialCuda_Vector() 98 void Cuda_ComputeTempPartialCuda_Scalar(cuda_shared_data* sdata, int groupbit, ENERGY_FLOAT* t, int… in Cuda_ComputeTempPartialCuda_Scalar() argument 113 …da_Scalar_Kernel <<< grid, threads, threads.x* sizeof(ENERGY_FLOAT)>>> (groupbit, xflag, yflag, zf… in Cuda_ComputeTempPartialCuda_Scalar() 126 void Cuda_ComputeTempPartialCuda_RemoveBiasAll(cuda_shared_data* sdata, int groupbit, int xflag, in… in Cuda_ComputeTempPartialCuda_RemoveBiasAll() argument 140 …Cuda_ComputeTempPartialCuda_RemoveBiasAll_Kernel <<< grid, threads, 0>>> (groupbit, xflag, yflag, … in Cuda_ComputeTempPartialCuda_RemoveBiasAll() 146 void Cuda_ComputeTempPartialCuda_RestoreBiasAll(cuda_shared_data* sdata, int groupbit, int xflag, i… in Cuda_ComputeTempPartialCuda_RestoreBiasAll() argument 160 …Cuda_ComputeTempPartialCuda_RestoreBiasAll_Kernel <<< grid, threads, 0>>> (groupbit, xflag, yflag,… in Cuda_ComputeTempPartialCuda_RestoreBiasAll()
|
H A D | compute_temp_partial_cuda_kernel.cu | 27 __global__ void Cuda_ComputeTempPartialCuda_Scalar_Kernel(int groupbit, int xflag, int yflag, int z… in Cuda_ComputeTempPartialCuda_Scalar_Kernel() argument 34 if(_mask[i] & groupbit) in Cuda_ComputeTempPartialCuda_Scalar_Kernel() 37 if(_mask[i] & groupbit) in Cuda_ComputeTempPartialCuda_Scalar_Kernel() 50 __global__ void Cuda_ComputeTempPartialCuda_Vector_Kernel(int groupbit, int xflag, int yflag, int z… in Cuda_ComputeTempPartialCuda_Vector_Kernel() argument 61 if(_mask[i] & groupbit) { in Cuda_ComputeTempPartialCuda_Vector_Kernel() 120 __global__ void Cuda_ComputeTempPartialCuda_RemoveBiasAll_Kernel(int groupbit, int xflag, int yflag… in Cuda_ComputeTempPartialCuda_RemoveBiasAll_Kernel() argument 125 if(_mask[i] & groupbit) { in Cuda_ComputeTempPartialCuda_RemoveBiasAll_Kernel() 143 __global__ void Cuda_ComputeTempPartialCuda_RestoreBiasAll_Kernel(int groupbit, int xflag, int yfla… in Cuda_ComputeTempPartialCuda_RestoreBiasAll_Kernel() argument 148 if(_mask[i] & groupbit) { in Cuda_ComputeTempPartialCuda_RestoreBiasAll_Kernel()
|
/dports/science/sparta/sparta-20Oct2021/src/ |
H A D | compute_property_grid.cpp | 34 groupbit = grid->bitmask[igroup]; in ComputePropertyGrid() 188 if (cinfo[i].mask & groupbit) buf[n] = cells[i].id; in pack_id() 202 if (cinfo[i].mask & groupbit) buf[n] = cells[i].proc; in pack_proc() 216 if (cinfo[i].mask & groupbit) buf[n] = cells[i].lo[0]; in pack_xlo() 230 if (cinfo[i].mask & groupbit) buf[n] = cells[i].lo[1]; in pack_ylo() 244 if (cinfo[i].mask & groupbit) buf[n] = cells[i].lo[2]; in pack_zlo() 258 if (cinfo[i].mask & groupbit) buf[n] = cells[i].hi[0]; in pack_xhi() 272 if (cinfo[i].mask & groupbit) buf[n] = cells[i].hi[1]; in pack_yhi() 300 if (cinfo[i].mask & groupbit) in pack_xc() 315 if (cinfo[i].mask & groupbit) in pack_yc() [all …]
|
H A D | remove_surf.cpp | 49 int groupbit = surf->bitmask[igroup]; in command() local 71 remove_2d(groupbit); in command() 75 remove_3d(groupbit); in command() 150 void RemoveSurf::remove_2d(int groupbit) in remove_2d() argument 162 if (!(lines[i].mask & groupbit)) continue; in remove_2d() 190 void RemoveSurf::remove_3d(int groupbit) in remove_3d() argument 202 if (!(tris[i].mask & groupbit)) continue; in remove_3d()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/SPH/ |
H A D | atom_vec_sph.cpp | 127 int nvalues, int groupbit) in pack_property_atom() argument 135 if (mask[i] & groupbit) buf[n] = rho[i]; in pack_property_atom() 141 if (mask[i] & groupbit) buf[n] = drho[i]; in pack_property_atom() 147 if (mask[i] & groupbit) buf[n] = esph[i]; in pack_property_atom() 153 if (mask[i] & groupbit) buf[n] = desph[i]; in pack_property_atom() 159 if (mask[i] & groupbit) buf[n] = cv[i]; in pack_property_atom()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | atom_vec_dielectric.cpp | 202 int nvalues, int groupbit) in pack_property_atom() argument 210 if (mask[i] & groupbit) buf[n] = area[i]; in pack_property_atom() 216 if (mask[i] & groupbit) buf[n] = ed[i]; in pack_property_atom() 222 if (mask[i] & groupbit) buf[n] = em[i]; in pack_property_atom() 228 if (mask[i] & groupbit) buf[n] = epsilon[i]; in pack_property_atom() 234 if (mask[i] & groupbit) buf[n] = curvature[i]; in pack_property_atom() 240 if (mask[i] & groupbit) buf[n] = q_unscaled[i]; in pack_property_atom()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | fix_qeq_reaxff_omp.cpp | 188 if (mask[i] & groupbit) { in compute_H() 308 if (atom->mask[i] & groupbit) { in init_matvec() 336 if (atom->mask[i] & groupbit) { in init_matvec() 386 if (atom->mask[ii] & groupbit) { in CG() 519 if (atom->mask[i] & groupbit) { in sparse_matvec() 554 if (atom->mask[i] & groupbit) { in calculate_Q() 576 if (atom->mask[i] & groupbit) { in calculate_Q() 650 if (atom->mask[ii] & groupbit) { in dual_CG() 824 if (atom->mask[i] & groupbit) { in dual_sparse_matvec() 836 if (atom->mask[i] & groupbit) { in dual_sparse_matvec() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/ |
H A D | atom_vec_electron.cpp | 137 int nvalues, int groupbit) in pack_property_atom() argument 145 if (mask[i] & groupbit) buf[n] = spin[i]; in pack_property_atom() 151 if (mask[i] & groupbit) buf[n] = eradius[i]; in pack_property_atom() 157 if (mask[i] & groupbit) buf[n] = ervel[i]; in pack_property_atom() 163 if (mask[i] & groupbit) buf[n] = erforce[i]; in pack_property_atom()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/AWPMD/ |
H A D | atom_vec_wavepacket.cpp | 130 int nvalues, int groupbit) in pack_property_atom() argument 137 if (mask[i] & groupbit) buf[n] = spin[i]; in pack_property_atom() 143 if (mask[i] & groupbit) buf[n] = eradius[i]; in pack_property_atom() 149 if (mask[i] & groupbit) buf[n] = ervel[i]; in pack_property_atom() 155 if (mask[i] & groupbit) buf[n] = erforce[i]; in pack_property_atom()
|