| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | pair_lj_sdk_omp.cpp | 86 double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; in eval_thr() local
158 fpair = factor_lj*forcelj*r2inv; in eval_thr()
160 fxtmp += delx*fpair; in eval_thr()
161 fytmp += dely*fpair; in eval_thr()
162 fztmp += delz*fpair; in eval_thr()
164 f[j].x -= delx*fpair; in eval_thr()
165 f[j].y -= dely*fpair; in eval_thr()
166 f[j].z -= delz*fpair; in eval_thr()
171 evdwl,0.0,fpair,delx,dely,delz,thr); in eval_thr()
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| H A D | pair_colloid_omp.cpp | 84 double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; in eval() local
134 fpair = factor_lj*forcelj*r2inv; in eval()
150 fpair = 4.0/15.0*fR*factor_lj * in eval()
195 fpair = factor_lj * (dUR+dUA)/r; in eval()
205 fxtmp += delx*fpair; in eval()
206 fytmp += dely*fpair; in eval()
207 fztmp += delz*fpair; in eval()
209 f[j].x -= delx*fpair; in eval()
210 f[j].y -= dely*fpair; in eval()
211 f[j].z -= delz*fpair; in eval()
[all …]
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| H A D | pair_lj_class2_coul_cut_omp.cpp | 83 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
146 fpair = (forcecoul + forcelj) * r2inv; in eval()
148 fxtmp += delx*fpair; in eval()
149 fytmp += dely*fpair; in eval()
150 fztmp += delz*fpair; in eval()
152 f[j].x -= delx*fpair; in eval()
153 f[j].y -= dely*fpair; in eval()
154 f[j].z -= delz*fpair; in eval()
169 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_lj_cut_coul_cut_soft_omp.cpp | 83 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
144 fpair = factor_coul*forcecoul + factor_lj*forcelj; in eval()
146 fxtmp += delx*fpair; in eval()
147 fytmp += dely*fpair; in eval()
148 fztmp += delz*fpair; in eval()
150 f[j].x -= delx*fpair; in eval()
151 f[j].y -= dely*fpair; in eval()
152 f[j].z -= delz*fpair; in eval()
167 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_lj_smooth_omp.cpp | 81 double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; in eval() local
137 fpair = factor_lj*forcelj*r2inv; in eval()
139 fxtmp += delx*fpair; in eval()
140 fytmp += dely*fpair; in eval()
141 fztmp += delz*fpair; in eval()
143 f[j].x -= delx*fpair; in eval()
144 f[j].y -= dely*fpair; in eval()
145 f[j].z -= delz*fpair; in eval()
160 evdwl,0.0,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_buck_coul_cut_omp.cpp | 82 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
142 fpair = (factor_coul*forcecoul + factor_lj*forcebuck)*r2inv; in eval()
144 fxtmp += delx*fpair; in eval()
145 fytmp += dely*fpair; in eval()
146 fztmp += delz*fpair; in eval()
148 f[j].x -= delx*fpair; in eval()
149 f[j].y -= dely*fpair; in eval()
150 f[j].z -= delz*fpair; in eval()
165 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_buck_coul_msm_omp.cpp | 90 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
155 fpair = (forcecoul + factor_lj*forcebuck)*r2inv; in eval()
157 fxtmp += delx*fpair; in eval()
158 fytmp += dely*fpair; in eval()
159 fztmp += delz*fpair; in eval()
161 f[j].x -= delx*fpair; in eval()
162 f[j].y -= dely*fpair; in eval()
163 f[j].z -= delz*fpair; in eval()
179 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_lj_cut_coul_debye_omp.cpp | 83 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
147 fpair = (forcecoul + forcelj) * r2inv; in eval()
149 fxtmp += delx*fpair; in eval()
150 fytmp += dely*fpair; in eval()
151 fztmp += delz*fpair; in eval()
153 f[j].x -= delx*fpair; in eval()
154 f[j].y -= dely*fpair; in eval()
155 f[j].z -= delz*fpair; in eval()
170 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_lj_cut_coul_wolf_omp.cpp | 85 double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
163 fpair = (forcecoul + factor_lj*forcelj) * r2inv; in eval()
165 fxtmp += delx*fpair; in eval()
166 fytmp += dely*fpair; in eval()
167 fztmp += delz*fpair; in eval()
169 f[j].x -= delx*fpair; in eval()
170 f[j].y -= dely*fpair; in eval()
171 f[j].z -= delz*fpair; in eval()
188 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_coul_msm_omp.cpp | 90 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; in eval() local
160 fpair = forcecoul * r2inv; in eval()
162 fxtmp += delx*fpair; in eval()
163 fytmp += dely*fpair; in eval()
164 fztmp += delz*fpair; in eval()
166 f[j].x -= delx*fpair; in eval()
167 f[j].y -= dely*fpair; in eval()
168 f[j].z -= delz*fpair; in eval()
182 0.0,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_lj_cut_coul_dsf_omp.cpp | 93 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
164 fpair = (forcecoul + factor_lj*forcelj) * r2inv; in eval()
166 fxtmp += delx*fpair; in eval()
167 fytmp += dely*fpair; in eval()
168 fztmp += delz*fpair; in eval()
170 f[j].x -= delx*fpair; in eval()
171 f[j].y -= dely*fpair; in eval()
172 f[j].z -= delz*fpair; in eval()
189 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_coul_long_omp.cpp | 92 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; in eval() local
164 fpair = forcecoul * r2inv; in eval()
166 fxtmp += delx*fpair; in eval()
167 fytmp += dely*fpair; in eval()
168 fztmp += delz*fpair; in eval()
170 f[j].x -= delx*fpair; in eval()
171 f[j].y -= dely*fpair; in eval()
172 f[j].z -= delz*fpair; in eval()
186 0.0,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_nm_cut_coul_cut_omp.cpp | 83 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
172 fpair = (forcecoul + forcenm) * r2inv; in eval()
174 fxtmp += delx*fpair; in eval()
175 fytmp += dely*fpair; in eval()
176 fztmp += delz*fpair; in eval()
178 f[j].x -= delx*fpair; in eval()
179 f[j].y -= dely*fpair; in eval()
180 f[j].z -= delz*fpair; in eval()
184 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| H A D | pair_born_coul_msm_omp.cpp | 89 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
155 fpair = (forcecoul + factor_lj*forceborn)*r2inv; in eval()
157 fxtmp += delx*fpair; in eval()
158 fytmp += dely*fpair; in eval()
159 fztmp += delz*fpair; in eval()
161 f[j].x -= delx*fpair; in eval()
162 f[j].y -= dely*fpair; in eval()
163 f[j].z -= delz*fpair; in eval()
179 evdwl,ecoul,fpair,delx,dely,delz,thr); in eval()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | pair_coul_debye.cpp | 36 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; in compute() local
87 fpair = factor_coul*forcecoul * r2inv; in compute()
89 f[i][0] += delx*fpair; in compute()
90 f[i][1] += dely*fpair; in compute()
91 f[i][2] += delz*fpair; in compute()
93 f[j][0] -= delx*fpair; in compute()
94 f[j][1] -= dely*fpair; in compute()
95 f[j][2] -= delz*fpair; in compute()
102 0.0,ecoul,fpair,delx,dely,delz); in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
| H A D | pair_polymorphic.cpp | 286 fpair = -fpair/r0; in compute()
288 f[i][0] += delx*fpair; in compute()
289 f[i][1] += dely*fpair; in compute()
290 f[i][2] += delz*fpair; in compute()
291 f[j][0] -= delx*fpair; in compute()
292 f[j][1] -= dely*fpair; in compute()
293 f[j][2] -= delz*fpair; in compute()
344 fpair = -prefactor*fpair/drW[kk]; in compute()
413 f[i][0] += delr1[0]*fpair; in compute()
414 f[i][1] += delr1[1]*fpair; in compute()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
| H A D | pair_coul_msm.cpp | 43 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; in compute() local
126 fpair = forcecoul * r2inv; in compute()
128 f[i][0] += delx*fpair; in compute()
129 f[i][1] += dely*fpair; in compute()
130 f[i][2] += delz*fpair; in compute()
132 f[j][0] -= delx*fpair; in compute()
133 f[j][1] -= dely*fpair; in compute()
134 f[j][2] -= delz*fpair; in compute()
148 fpair = 0.0; in compute()
151 0.0,ecoul,fpair,delx,dely,delz); in compute()
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| H A D | pair_lj_charmm_coul_long.cpp | 184 f[i][0] += delx*fpair; in compute()
185 f[i][1] += dely*fpair; in compute()
186 f[i][2] += delz*fpair; in compute()
288 f[i][0] += delx*fpair; in compute_inner()
289 f[i][1] += dely*fpair; in compute_inner()
290 f[i][2] += delz*fpair; in compute_inner()
378 f[i][0] += delx*fpair; in compute_middle()
379 f[i][1] += dely*fpair; in compute_middle()
380 f[i][2] += delz*fpair; in compute_middle()
507 f[i][0] += delx*fpair; in compute_outer()
[all …]
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| H A D | pair_lj_charmmfsw_coul_long.cpp | 205 f[i][0] += delx*fpair; in compute()
206 f[i][1] += dely*fpair; in compute()
207 f[i][2] += delz*fpair; in compute()
326 f[i][0] += delx*fpair; in compute_inner()
327 f[i][1] += dely*fpair; in compute_inner()
328 f[i][2] += delz*fpair; in compute_inner()
425 f[i][0] += delx*fpair; in compute_middle()
426 f[i][1] += dely*fpair; in compute_middle()
427 f[i][2] += delz*fpair; in compute_middle()
558 f[i][0] += delx*fpair; in compute_outer()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ASPHERE/ |
| H A D | pair_line_lj.cpp | 172 fi[0] = delx*fpair; in compute()
173 fi[1] = dely*fpair; in compute()
219 fpair = forcelj*r2inv; in compute()
223 fi[0] = delx*fpair; in compute()
224 fi[1] = dely*fpair; in compute()
271 fi[0] = delx*fpair; in compute()
272 fi[1] = dely*fpair; in compute()
289 fpair = forcelj*r2inv; in compute()
294 f[i][0] += delx*fpair; in compute()
295 f[i][1] += dely*fpair; in compute()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPT/ |
| H A D | pair_lj_cut_coul_long_opt.cpp | 79 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in eval() local
162 fpair = (forcecoul + factor_lj*forcelj) * r2inv; in eval()
164 fxtmp += delx*fpair; in eval()
165 fytmp += dely*fpair; in eval()
166 fztmp += delz*fpair; in eval()
168 f[j][0] -= delx*fpair; in eval()
169 f[j][1] -= dely*fpair; in eval()
170 f[j][2] -= delz*fpair; in eval()
192 evdwl,ecoul,fpair,delx,dely,delz); in eval()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/ |
| H A D | pair_lj_expand_coul_long.cpp | 177 f[i][0] += delx*fpair; in compute()
178 f[i][1] += dely*fpair; in compute()
179 f[i][2] += delz*fpair; in compute()
288 f[i][0] += delx*fpair; in compute_inner()
289 f[i][1] += dely*fpair; in compute_inner()
290 f[i][2] += delz*fpair; in compute_inner()
387 f[i][0] += delx*fpair; in compute_middle()
388 f[i][1] += dely*fpair; in compute_middle()
389 f[i][2] += delz*fpair; in compute_middle()
518 f[i][0] += delx*fpair; in compute_outer()
[all …]
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| H A D | pair_e3b.cpp | 149 fpair = k2 * tmpexp / tmpr; in compute()
151 fxtmp = delx * fpair; in compute()
152 fytmp = dely * fpair; in compute()
153 fztmp = delz * fpair; in compute()
266 fpair = partA * fpair3[ii][kk][hh]; in compute()
267 fxtmp = fpair * del3[ii][kk][hh][0]; in compute()
268 fytmp = fpair * del3[ii][kk][hh][1]; in compute()
269 fztmp = fpair * del3[ii][kk][hh][2]; in compute()
286 fpair = partB * fpair3[ii][kk][hh]; in compute()
287 fxtmp = fpair * del3[ii][kk][hh][0]; in compute()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/FEP/ |
| H A D | pair_lj_charmm_coul_long_soft.cpp | 170 f[i][0] += delx*fpair; in compute()
171 f[i][1] += dely*fpair; in compute()
172 f[i][2] += delz*fpair; in compute()
282 f[i][0] += delx*fpair; in compute_inner()
283 f[i][1] += dely*fpair; in compute_inner()
284 f[i][2] += delz*fpair; in compute_inner()
390 f[i][0] += delx*fpair; in compute_middle()
391 f[i][1] += dely*fpair; in compute_middle()
392 f[i][2] += delz*fpair; in compute_middle()
517 f[i][0] += delx*fpair; in compute_outer()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
| H A D | pair_born_coul_long_cs.cpp | 55 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; in compute() local
158 fpair = (forcecoul + factor_lj*forceborn) * r2inv; in compute()
160 f[i][0] += delx*fpair; in compute()
161 f[i][1] += dely*fpair; in compute()
162 f[i][2] += delz*fpair; in compute()
164 f[j][0] -= delx*fpair; in compute()
165 f[j][1] -= dely*fpair; in compute()
166 f[j][2] -= delz*fpair; in compute()
187 evdwl,ecoul,fpair,delx,dely,delz); in compute()
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