| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | fix_spring.cpp | 244 double massone; in spring_tether() local
249 massone = rmass[i]; in spring_tether()
250 f[i][0] -= fx*massone; in spring_tether()
251 f[i][1] -= fy*massone; in spring_tether()
252 f[i][2] -= fz*massone; in spring_tether()
258 f[i][0] -= fx*massone; in spring_tether()
259 f[i][1] -= fy*massone; in spring_tether()
260 f[i][2] -= fz*massone; in spring_tether()
315 double massone; in spring_couple() local
320 massone = rmass[i]; in spring_couple()
[all …]
|
| H A D | compute_inertia_molecule.cpp | 92 double massone; in ComputeInertiaMolecule() local
98 if (rmass) massone = rmass[i]; in ComputeInertiaMolecule()
99 else massone = mass[type[i]]; in ComputeInertiaMolecule()
103 massproc[imol] += massone; in ComputeInertiaMolecule()
135 double dx,dy,dz,massone; in compute_array() local
156 if (rmass) massone = rmass[i]; in compute_array()
157 else massone = mass[type[i]]; in compute_array()
162 com[imol][0] += unwrap[0] * massone; in compute_array()
163 com[imol][1] += unwrap[1] * massone; in compute_array()
183 if (rmass) massone = rmass[i]; in compute_array()
[all …]
|
| H A D | compute_gyration_molecule.cpp | 113 double massone; in ComputeGyrationMolecule() local
119 if (rmass) massone = rmass[i]; in ComputeGyrationMolecule()
120 else massone = mass[type[i]]; in ComputeGyrationMolecule()
124 massproc[imol] += massone; in ComputeGyrationMolecule()
156 double dx,dy,dz,massone; in compute_vector() local
183 if (rmass) massone = rmass[i]; in compute_vector()
184 else massone = mass[type[i]]; in compute_vector()
198 double dx,dy,dz,massone; in compute_array() local
228 else massone = mass[type[i]]; in compute_array()
253 double massone; in molcom() local
[all …]
|
| H A D | group.cpp | 954 double massone; in xcm() local
959 massone = rmass[i]; in xcm()
1009 double massone; in xcm() local
1058 double p[3],massone; in vcm() local
1107 double p[3],massone; in vcm() local
1307 double dx,dy,dz,massone; in gyration() local
1347 double dx,dy,dz,massone; in gyration() local
1387 double dx,dy,dz,massone; in angmom() local
1429 double dx,dy,dz,massone; in angmom() local
1544 double dx,dy,dz,massone; in inertia() local
[all …]
|
| H A D | compute_gyration.cpp | 118 double dx,dy,dz,massone; in compute_vector() local
126 if (rmass) massone = rmass[i]; in compute_vector()
127 else massone = mass[type[i]]; in compute_vector()
134 rg[0] += dx*dx * massone; in compute_vector()
135 rg[1] += dy*dy * massone; in compute_vector()
136 rg[2] += dz*dz * massone; in compute_vector()
137 rg[3] += dx*dy * massone; in compute_vector()
138 rg[4] += dx*dz * massone; in compute_vector()
139 rg[5] += dy*dz * massone; in compute_vector()
|
| H A D | compute_com_molecule.cpp | 90 double massone; in ComputeCOMMolecule() local
96 if (rmass) massone = rmass[i]; in ComputeCOMMolecule()
97 else massone = mass[type[i]]; in ComputeCOMMolecule()
101 massproc[imol] += massone; in ComputeCOMMolecule()
131 double massone; in compute_array() local
150 if (rmass) massone = rmass[i]; in compute_array()
151 else massone = mass[type[i]]; in compute_array()
156 com[imol][0] += unwrap[0] * massone; in compute_array()
157 com[imol][1] += unwrap[1] * massone; in compute_array()
158 com[imol][2] += unwrap[2] * massone; in compute_array()
|
| H A D | compute_temp.cpp | 151 double massone,t[6]; in compute_vector() local
156 if (rmass) massone = rmass[i]; in compute_vector()
157 else massone = mass[type[i]]; in compute_vector()
158 t[0] += massone * v[i][0]*v[i][0]; in compute_vector()
159 t[1] += massone * v[i][1]*v[i][1]; in compute_vector()
160 t[2] += massone * v[i][2]*v[i][2]; in compute_vector()
161 t[3] += massone * v[i][0]*v[i][1]; in compute_vector()
162 t[4] += massone * v[i][0]*v[i][2]; in compute_vector()
163 t[5] += massone * v[i][1]*v[i][2]; in compute_vector()
|
| H A D | compute_msd_molecule.cpp | 92 double massone; in ComputeMSDMolecule() local
98 if (rmass) massone = rmass[i]; in ComputeMSDMolecule()
99 else massone = mass[type[i]]; in ComputeMSDMolecule()
103 massproc[imol] += massone; in ComputeMSDMolecule()
146 double dx,dy,dz,massone; in compute_array() local
171 if (rmass) massone = rmass[i]; in compute_array()
172 else massone = mass[type[i]]; in compute_array()
173 com[imol][0] += unwrap[0] * massone; in compute_array()
174 com[imol][1] += unwrap[1] * massone; in compute_array()
175 com[imol][2] += unwrap[2] * massone; in compute_array()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | fix_spring.cpp | 216 double massone; in spring_tether() local
221 massone = rmass[i]; in spring_tether()
222 f[i][0] -= fx*massone; in spring_tether()
223 f[i][1] -= fy*massone; in spring_tether()
224 f[i][2] -= fz*massone; in spring_tether()
230 f[i][0] -= fx*massone; in spring_tether()
231 f[i][1] -= fy*massone; in spring_tether()
232 f[i][2] -= fz*massone; in spring_tether()
299 double massone; in spring_couple() local
304 massone = rmass[i]; in spring_couple()
[all …]
|
| H A D | compute_inertia_chunk.cpp | 87 double dx,dy,dz,massone; in compute_array() local
125 if (rmass) massone = rmass[i]; in compute_array()
126 else massone = mass[type[i]]; in compute_array()
128 massproc[index] += massone; in compute_array()
129 com[index][0] += unwrap[0] * massone; in compute_array()
130 com[index][1] += unwrap[1] * massone; in compute_array()
131 com[index][2] += unwrap[2] * massone; in compute_array()
151 if (rmass) massone = rmass[i]; in compute_array()
152 else massone = mass[type[i]]; in compute_array()
160 inertia[index][3] -= massone * dx*dy; in compute_array()
[all …]
|
| H A D | compute_gyration_chunk.cpp | 108 double dx,dy,dz,massone; in compute_vector() local
136 if (rmass) massone = rmass[i]; in compute_vector()
137 else massone = mass[type[i]]; in compute_vector()
153 double dx,dy,dz,massone; in compute_array() local
180 if (rmass) massone = rmass[i]; in compute_array()
181 else massone = mass[type[i]]; in compute_array()
182 rgt[index][0] += dx*dx * massone; in compute_array()
209 double massone; in com_chunk() local
245 if (rmass) massone = rmass[i]; in com_chunk()
246 else massone = mass[type[i]]; in com_chunk()
[all …]
|
| H A D | compute_gyration.cpp | 88 double dx,dy,dz,massone; in compute_vector() local
96 if (rmass) massone = rmass[i]; in compute_vector()
97 else massone = mass[type[i]]; in compute_vector()
104 rg[0] += dx*dx * massone; in compute_vector()
105 rg[1] += dy*dy * massone; in compute_vector()
106 rg[2] += dz*dz * massone; in compute_vector()
107 rg[3] += dx*dy * massone; in compute_vector()
108 rg[4] += dx*dz * massone; in compute_vector()
109 rg[5] += dy*dz * massone; in compute_vector()
|
| H A D | compute_omega_chunk.cpp | 94 double dx,dy,dz,massone; in compute_array() local
134 if (rmass) massone = rmass[i]; in compute_array()
135 else massone = mass[type[i]]; in compute_array()
137 massproc[index] += massone; in compute_array()
138 com[index][0] += unwrap[0] * massone; in compute_array()
139 com[index][1] += unwrap[1] * massone; in compute_array()
140 com[index][2] += unwrap[2] * massone; in compute_array()
160 if (rmass) massone = rmass[i]; in compute_array()
161 else massone = mass[type[i]]; in compute_array()
189 if (rmass) massone = rmass[i]; in compute_array()
[all …]
|
| H A D | compute_angmom_chunk.cpp | 87 double dx,dy,dz,massone; in compute_array() local
125 if (rmass) massone = rmass[i]; in compute_array()
126 else massone = mass[type[i]]; in compute_array()
128 massproc[index] += massone; in compute_array()
129 com[index][0] += unwrap[0] * massone; in compute_array()
130 com[index][1] += unwrap[1] * massone; in compute_array()
131 com[index][2] += unwrap[2] * massone; in compute_array()
157 if (rmass) massone = rmass[i]; in compute_array()
158 else massone = mass[type[i]]; in compute_array()
159 angmom[index][0] += massone * (dy*v[i][2] - dz*v[i][1]); in compute_array()
[all …]
|
| H A D | group.cpp | 1038 double massone; in xcm() local
1044 massone = rmass[i]; in xcm()
1093 double massone; in xcm() local
1141 double p[3],massone; in vcm() local
1190 double p[3],massone; in vcm() local
1363 double dx,dy,dz,massone; in gyration() local
1404 double dx,dy,dz,massone; in gyration() local
1444 double dx,dy,dz,massone; in angmom() local
1487 double dx,dy,dz,massone; in angmom() local
1602 double dx,dy,dz,massone; in inertia() local
[all …]
|
| H A D | compute_temp.cpp | 120 double massone,t[6]; in compute_vector() local
125 if (rmass) massone = rmass[i]; in compute_vector()
126 else massone = mass[type[i]]; in compute_vector()
127 t[0] += massone * v[i][0]*v[i][0]; in compute_vector()
128 t[1] += massone * v[i][1]*v[i][1]; in compute_vector()
129 t[2] += massone * v[i][2]*v[i][2]; in compute_vector()
130 t[3] += massone * v[i][0]*v[i][1]; in compute_vector()
131 t[4] += massone * v[i][0]*v[i][2]; in compute_vector()
132 t[5] += massone * v[i][1]*v[i][2]; in compute_vector()
|
| H A D | compute_temp_com.cpp | 137 double massone,t[6]; in compute_vector() local
146 if (rmass) massone = rmass[i]; in compute_vector()
147 else massone = mass[type[i]]; in compute_vector()
148 t[0] += massone * vthermal[0]*vthermal[0]; in compute_vector()
149 t[1] += massone * vthermal[1]*vthermal[1]; in compute_vector()
150 t[2] += massone * vthermal[2]*vthermal[2]; in compute_vector()
151 t[3] += massone * vthermal[0]*vthermal[1]; in compute_vector()
152 t[4] += massone * vthermal[0]*vthermal[2]; in compute_vector()
153 t[5] += massone * vthermal[1]*vthermal[2]; in compute_vector()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/MISC/ |
| H A D | compute_viscosity_cos.cpp | 95 double massone; in calc_V() local
102 if (rmass) massone = rmass[i]; in calc_V()
103 else massone = mass[type[i]]; in calc_V()
107 V_m_local[1] += massone; in calc_V()
132 double massone; in compute_scalar() local
138 if (rmass) massone = rmass[i]; in compute_scalar()
139 else massone = mass[type[i]]; in compute_scalar()
143 v[i][2] * v[i][2]) * massone; in compute_scalar()
174 double massone, t[6]; in compute_vector() local
179 if (rmass) massone = rmass[i]; in compute_vector()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | fix_gravity_omp.cpp | 80 const double massone = rmass[i]; in post_force() local
81 f[i][0] += massone*xacc_thr; in post_force()
82 f[i][1] += massone*yacc_thr; in post_force()
83 f[i][2] += massone*zacc_thr; in post_force()
84 grav -= massone * (xacc_thr*x[i][0] + yacc_thr*x[i][1] + zacc_thr*x[i][2]); in post_force()
92 const double massone = mass[type[i]]; in post_force() local
93 f[i][0] += massone*xacc_thr; in post_force()
94 f[i][1] += massone*yacc_thr; in post_force()
95 f[i][2] += massone*zacc_thr; in post_force()
96 grav -= massone * (xacc_thr*x[i][0] + yacc_thr*x[i][1] + zacc_thr*x[i][2]); in post_force()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | fix_gravity_kokkos.cpp | 97 double massone = rmass[i]; in operator ()() local
98 f(i,0) += massone*xacc; in operator ()()
99 f(i,1) += massone*yacc; in operator ()()
100 f(i,2) += massone*zacc; in operator ()()
101 eg -= massone * (xacc*x(i,0) + yacc*x(i,1) + zacc*x(i,2)); in operator ()()
110 double massone = mass[type[i]]; in operator ()() local
111 f(i,0) += massone*xacc; in operator ()()
112 f(i,1) += massone*yacc; in operator ()()
113 f(i,2) += massone*zacc; in operator ()()
114 eg -= massone * (xacc*x(i,0) + yacc*x(i,1) + zacc*x(i,2)); in operator ()()
|
| H A D | compute_temp_kokkos.cpp | 143 F_FLOAT massone = 0.0; in operator ()() local
144 if (RMASS) massone = rmass[i]; in operator ()()
145 else massone = mass[type[i]]; in operator ()()
146 t_kk.t0 += massone * v(i,0)*v(i,0); in operator ()()
147 t_kk.t1 += massone * v(i,1)*v(i,1); in operator ()()
148 t_kk.t2 += massone * v(i,2)*v(i,2); in operator ()()
149 t_kk.t3 += massone * v(i,0)*v(i,1); in operator ()()
150 t_kk.t4 += massone * v(i,0)*v(i,2); in operator ()()
151 t_kk.t5 += massone * v(i,1)*v(i,2); in operator ()()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/EFF/ |
| H A D | compute_temp_eff.cpp | 145 double massone,t[6]; in compute_vector() local
150 massone = mass[type[i]]; in compute_vector()
151 t[0] += massone * v[i][0]*v[i][0]; in compute_vector()
152 t[1] += massone * v[i][1]*v[i][1]; in compute_vector()
153 t[2] += massone * v[i][2]*v[i][2]; in compute_vector()
154 t[3] += massone * v[i][0]*v[i][1]; in compute_vector()
155 t[4] += massone * v[i][0]*v[i][2]; in compute_vector()
156 t[5] += massone * v[i][1]*v[i][2]; in compute_vector()
158 t[0] += mefactor*massone*ervel[i]*ervel[i]; in compute_vector()
159 t[1] += mefactor*massone*ervel[i]*ervel[i]; in compute_vector()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
| H A D | compute_temp_cs.cpp | 269 double massone; in compute_vector() local
276 if (rmass) massone = rmass[i]; in compute_vector()
277 else massone = mass[type[i]]; in compute_vector()
296 double massone,masstwo; in vcm_pairs() local
324 if (rmass) massone = rmass[i]; in vcm_pairs()
325 else massone = mass[type[i]]; in vcm_pairs()
326 vcm[0] = v[i][0]*massone; in vcm_pairs()
327 vcm[1] = v[i][1]*massone; in vcm_pairs()
328 vcm[2] = v[i][2]*massone; in vcm_pairs()
339 vcm[0] /= (massone + masstwo); in vcm_pairs()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/ASPHERE/ |
| H A D | compute_temp_asphere.cpp | 304 double massone; in compute_vector() local
314 massone = rmass[i]; in compute_vector()
315 t[0] += massone * v[i][0]*v[i][0]; in compute_vector()
316 t[1] += massone * v[i][1]*v[i][1]; in compute_vector()
317 t[2] += massone * v[i][2]*v[i][2]; in compute_vector()
318 t[3] += massone * v[i][0]*v[i][1]; in compute_vector()
319 t[4] += massone * v[i][0]*v[i][2]; in compute_vector()
320 t[5] += massone * v[i][1]*v[i][2]; in compute_vector()
327 inertia[0] = INERTIA*massone * (shape[1]*shape[1]+shape[2]*shape[2]); in compute_vector()
328 inertia[1] = INERTIA*massone * (shape[0]*shape[0]+shape[2]*shape[2]); in compute_vector()
[all …]
|
| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
| H A D | compute_temp_cuda_kernel.cu | 62 V_FLOAT massone; in Cuda_ComputeTempCuda_Vector_Kernel() local
64 if(_rmass_flag) massone = _rmass[i]; in Cuda_ComputeTempCuda_Vector_Kernel()
65 else massone = _mass[_type[i]]; in Cuda_ComputeTempCuda_Vector_Kernel()
67 sharedmem[threadIdx.x] = massone * _v[i] * _v[i]; in Cuda_ComputeTempCuda_Vector_Kernel()
68 sharedmem[threadIdx.x + blockDim.x] = massone * _v[i + _nmax] * _v[i + _nmax]; in Cuda_ComputeTempCuda_Vector_Kernel()
69 sharedmem[threadIdx.x + 2 * blockDim.x] = massone * _v[i + 2 * _nmax] * _v[i + 2 * _nmax]; in Cuda_ComputeTempCuda_Vector_Kernel()
70 sharedmem[threadIdx.x + 3 * blockDim.x] = massone * _v[i] * _v[i + _nmax]; in Cuda_ComputeTempCuda_Vector_Kernel()
71 sharedmem[threadIdx.x + 4 * blockDim.x] = massone * _v[i] * _v[i + 2 * _nmax]; in Cuda_ComputeTempCuda_Vector_Kernel()
72 sharedmem[threadIdx.x + 5 * blockDim.x] = massone * _v[i + _nmax] * _v[i + 2 * _nmax]; in Cuda_ComputeTempCuda_Vector_Kernel()
|