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/dports/graphics/graphite2/graphite2-1.3.14/tests/grlist/
H A Dintervalsettest.cpp91 test.add(fpair(10., 100.)); in main()
130 test.add(fpair(10., 85.)); in main()
168 test.add(fpair(10., 50.)); in main()
169 test.add(fpair(20., 30.)); in main()
170 test.add(fpair(40., 60.)); in main()
171 test.add(fpair(60., 80.)); in main()
172 test.add(fpair(90., 90.)); in main()
186 test.add(fpair(10., 90.)); in main()
200 test.add(fpair(10., 90.)); in main()
211 test.add(fpair(10., 30.)); in main()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_kokkos.h152 fxtmp += delx*fpair;
153 fytmp += dely*fpair;
154 fztmp += delz*fpair;
708 (void) fpair;
751 if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
757 if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
763 if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
818 int nall = fpair->atom->nlocal + fpair->atom->nghost;
821 …Kokkos::parallel_reduce(fpair->atom->nfirst,PairVirialFDotRCompute<typename PairStyle::device_type…
823 …Kokkos::parallel_reduce(fpair->atom->nghost,PairVirialFDotRCompute<typename PairStyle::device_type…
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/
H A Dcuda_pair_kernel.cu67 F_FLOAT fxtmp, fytmp, fztmp, fpair; in Pair_Kernel_TpA() local
101 fpair = F_F(0.0); in Pair_Kernel_TpA()
252 fxtmp += dxfp = delx * fpair; in Pair_Kernel_TpA()
253 fytmp += dyfp = dely * fpair; in Pair_Kernel_TpA()
254 fztmp += dzfp = delz * fpair; in Pair_Kernel_TpA()
376 F_FLOAT fpair; in Pair_Kernel_BpA() local
400 fpair = F_F(0.0); in Pair_Kernel_BpA()
723 F_FLOAT fxtmp, fytmp, fztmp, fpair; in Pair_Kernel_TpA_opt() local
760 fpair = F_F(0.0); in Pair_Kernel_TpA_opt()
1037 F_FLOAT fpair; in Pair_Kernel_BpA_opt() local
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/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_lj_cut_coul_long_cs.cpp159 f[i][0] += delx*fpair; in compute()
160 f[i][1] += dely*fpair; in compute()
161 f[i][2] += delz*fpair; in compute()
267 f[i][0] += delx*fpair; in compute_inner()
268 f[i][1] += dely*fpair; in compute_inner()
269 f[i][2] += delz*fpair; in compute_inner()
361 f[i][0] += delx*fpair; in compute_middle()
362 f[i][1] += dely*fpair; in compute_middle()
363 f[i][2] += delz*fpair; in compute_middle()
489 f[i][0] += delx*fpair; in compute_outer()
[all …]
H A Dpair_lj_class2_coul_long_cs.cpp156 f[i][0] += delx*fpair; in compute()
157 f[i][1] += dely*fpair; in compute()
158 f[i][2] += delz*fpair; in compute()
266 f[i][0] += delx*fpair; in compute_inner()
267 f[i][1] += dely*fpair; in compute_inner()
268 f[i][2] += delz*fpair; in compute_inner()
362 f[i][0] += delx*fpair; in compute_middle()
363 f[i][1] += dely*fpair; in compute_middle()
364 f[i][2] += delz*fpair; in compute_middle()
492 f[i][0] += delx*fpair; in compute_outer()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/
H A Dpair_lj_cut_opt.cpp137 tmpfx += delx*fpair; in eval()
138 tmpfy += dely*fpair; in eval()
139 tmpfz += delz*fpair; in eval()
141 ff[j].x -= delx*fpair; in eval()
142 ff[j].y -= dely*fpair; in eval()
143 ff[j].z -= delz*fpair; in eval()
173 tmpfx += delx*fpair; in eval()
174 tmpfy += dely*fpair; in eval()
175 tmpfz += delz*fpair; in eval()
177 ff[j].x -= delx*fpair; in eval()
[all …]
H A Dpair_morse_opt.cpp137 tmpfx += delx*fpair; in eval()
138 tmpfy += dely*fpair; in eval()
139 tmpfz += delz*fpair; in eval()
141 ff[j].x -= delx*fpair; in eval()
142 ff[j].y -= dely*fpair; in eval()
143 ff[j].z -= delz*fpair; in eval()
170 tmpfx += delx*fpair; in eval()
171 tmpfy += dely*fpair; in eval()
172 tmpfz += delz*fpair; in eval()
174 ff[j].x -= delx*fpair; in eval()
[all …]
H A Dpair_ufm_opt.cpp135 tmpfx += delx*fpair; in eval()
136 tmpfy += dely*fpair; in eval()
137 tmpfz += delz*fpair; in eval()
139 ff[j].x -= delx*fpair; in eval()
140 ff[j].y -= dely*fpair; in eval()
141 ff[j].z -= delz*fpair; in eval()
169 tmpfx += delx*fpair; in eval()
170 tmpfy += dely*fpair; in eval()
171 tmpfz += delz*fpair; in eval()
173 ff[j].x -= delx*fpair; in eval()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/
H A Dpair_eff_cut.cpp74 double fpair,fx,fy,fz; in compute() local
119 fpair = e1rforce = e2rforce = 0.0; in compute()
143 fpair *= qqrd2e; in compute()
150 fpair = fpair + s_fpair; in compute()
409 &fpair,&e2rforce); in compute()
417 &fpair,&e2rforce); in compute()
419 &fpair,&e2rforce); in compute()
430 &fpair,&e2rforce); in compute()
539 fpair *= qqrd2e; in compute()
544 fpair = fpair + s_fpair + ecp_fpair; in compute()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/BODY/
H A Dpair_body_nparticle.cpp169 fi[0] = delx*fpair; in compute()
170 fi[1] = dely*fpair; in compute()
171 fi[2] = delz*fpair; in compute()
229 fi[0] = delx*fpair; in compute()
230 fi[1] = dely*fpair; in compute()
231 fi[2] = delz*fpair; in compute()
283 fi[0] = delx*fpair; in compute()
284 fi[1] = dely*fpair; in compute()
285 fi[2] = delz*fpair; in compute()
312 fpair = forcelj*r2inv; in compute()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dpair_lj_cut.cpp119 f[i][0] += delx * fpair; in compute()
120 f[i][1] += dely * fpair; in compute()
121 f[i][2] += delz * fpair; in compute()
123 f[j][0] -= delx * fpair; in compute()
124 f[j][1] -= dely * fpair; in compute()
201 f[i][0] += delx * fpair; in compute_inner()
202 f[i][1] += dely * fpair; in compute_inner()
203 f[i][2] += delz * fpair; in compute_inner()
283 f[i][0] += delx * fpair; in compute_middle()
284 f[i][1] += dely * fpair; in compute_middle()
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/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/
H A Dcompute_force_tally.cpp123 ftotal[0] += fpair * dx; in pair_tally_callback()
124 ftotal[1] += fpair * dy; in pair_tally_callback()
125 ftotal[2] += fpair * dz; in pair_tally_callback()
127 fatom[i][0] += fpair * dx; in pair_tally_callback()
128 fatom[i][1] += fpair * dy; in pair_tally_callback()
129 fatom[i][2] += fpair * dz; in pair_tally_callback()
133 ftotal[0] -= fpair * dx; in pair_tally_callback()
134 ftotal[1] -= fpair * dy; in pair_tally_callback()
135 ftotal[2] -= fpair * dz; in pair_tally_callback()
137 fatom[j][0] -= fpair * dx; in pair_tally_callback()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/
H A Dpair_lj96_cut.cpp119 f[i][0] += delx*fpair; in compute()
120 f[i][1] += dely*fpair; in compute()
121 f[i][2] += delz*fpair; in compute()
123 f[j][0] -= delx*fpair; in compute()
124 f[j][1] -= dely*fpair; in compute()
204 f[i][0] += delx*fpair; in compute_inner()
205 f[i][1] += dely*fpair; in compute_inner()
206 f[i][2] += delz*fpair; in compute_inner()
287 f[i][0] += delx*fpair; in compute_middle()
288 f[i][1] += dely*fpair; in compute_middle()
[all …]
H A Dpair_mie_cut.cpp122 f[i][0] += delx*fpair; in compute()
123 f[i][1] += dely*fpair; in compute()
124 f[i][2] += delz*fpair; in compute()
126 f[j][0] -= delx*fpair; in compute()
127 f[j][1] -= dely*fpair; in compute()
207 f[i][0] += delx*fpair; in compute_inner()
208 f[i][1] += dely*fpair; in compute_inner()
209 f[i][2] += delz*fpair; in compute_inner()
290 f[i][0] += delx*fpair; in compute_middle()
291 f[i][1] += dely*fpair; in compute_middle()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/
H A Dpair_lj_class2.cpp118 f[i][0] += delx*fpair; in compute()
119 f[i][1] += dely*fpair; in compute()
120 f[i][2] += delz*fpair; in compute()
122 f[j][0] -= delx*fpair; in compute()
123 f[j][1] -= dely*fpair; in compute()
205 f[i][0] += delx*fpair; in compute_inner()
206 f[i][1] += dely*fpair; in compute_inner()
207 f[i][2] += delz*fpair; in compute_inner()
289 f[i][0] += delx*fpair; in compute_middle()
290 f[i][1] += dely*fpair; in compute_middle()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/
H A Dpair_buck_coul_msm.cpp139 f[i][0] += delx*fpair; in compute()
140 f[i][1] += dely*fpair; in compute()
141 f[i][2] += delz*fpair; in compute()
143 f[j][0] -= delx*fpair; in compute()
144 f[j][1] -= dely*fpair; in compute()
145 f[j][2] -= delz*fpair; in compute()
152 f[i][0] += delx*fpair; in compute()
153 f[i][1] += dely*fpair; in compute()
154 f[i][2] += delz*fpair; in compute()
156 f[j][0] -= delx*fpair; in compute()
[all …]
H A Dpair_born_coul_msm.cpp143 f[i][0] += delx*fpair; in compute()
144 f[i][1] += dely*fpair; in compute()
145 f[i][2] += delz*fpair; in compute()
147 f[j][0] -= delx*fpair; in compute()
148 f[j][1] -= dely*fpair; in compute()
149 f[j][2] -= delz*fpair; in compute()
156 f[i][0] += delx*fpair; in compute()
157 f[i][1] += dely*fpair; in compute()
158 f[i][2] += delz*fpair; in compute()
160 f[j][0] -= delx*fpair; in compute()
[all …]
H A Dpair_lj_cut_coul_msm.cpp157 f[i][0] += delx*fpair; in compute()
158 f[i][1] += dely*fpair; in compute()
159 f[i][2] += delz*fpair; in compute()
170 f[i][0] += delx*fpair; in compute()
171 f[i][1] += dely*fpair; in compute()
172 f[i][2] += delz*fpair; in compute()
343 f[i][0] += delx*fpair; in compute_outer()
344 f[i][1] += dely*fpair; in compute_outer()
345 f[i][2] += delz*fpair; in compute_outer()
347 f[j][0] -= delx*fpair; in compute_outer()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_tersoff_mod_omp.cpp172 fxtmp += delx*fpair; in eval()
173 fytmp += dely*fpair; in eval()
174 fztmp += delz*fpair; in eval()
175 f[j].x -= delx*fpair; in eval()
176 f[j].y -= dely*fpair; in eval()
177 f[j].z -= delz*fpair; in eval()
238 fpair = fforce*r1inv; in eval()
240 fxtmp += delr1[0]*fpair; in eval()
241 fytmp += delr1[1]*fpair; in eval()
242 fztmp += delr1[2]*fpair; in eval()
[all …]
H A Dpair_tersoff_omp.cpp186 fxtmp += delx*fpair; in eval()
187 fytmp += dely*fpair; in eval()
188 fztmp += delz*fpair; in eval()
189 f[j].x -= delx*fpair; in eval()
190 f[j].y -= dely*fpair; in eval()
191 f[j].z -= delz*fpair; in eval()
250 fpair = fforce*r1inv; in eval()
252 fxtmp += delr1[0]*fpair; in eval()
253 fytmp += delr1[1]*fpair; in eval()
254 fztmp += delr1[2]*fpair; in eval()
[all …]
H A Dpair_tersoff_mod_c_omp.cpp172 fxtmp += delx*fpair; in eval()
173 fytmp += dely*fpair; in eval()
174 fztmp += delz*fpair; in eval()
175 f[j].x -= delx*fpair; in eval()
176 f[j].y -= dely*fpair; in eval()
177 f[j].z -= delz*fpair; in eval()
238 fpair = fforce*r1inv; in eval()
240 fxtmp += delr1[0]*fpair; in eval()
241 fytmp += delr1[1]*fpair; in eval()
242 fztmp += delr1[2]*fpair; in eval()
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H A Dpair_zbl_omp.cpp87 double rsq,t,fswitch,eswitch,evdwl,fpair; in eval() local
124 fpair = dzbldr(r, itype, jtype); in eval()
130 fpair += fswitch; in eval()
133 fpair *= -1.0/r; in eval()
134 fxtmp += delx*fpair; in eval()
135 fytmp += dely*fpair; in eval()
136 fztmp += delz*fpair; in eval()
139 f[j].x -= delx*fpair; in eval()
140 f[j].y -= dely*fpair; in eval()
141 f[j].z -= delz*fpair; in eval()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/FEP/
H A Dpair_lj_cut_soft.cpp126 f[i][0] += delx*fpair; in compute()
127 f[i][1] += dely*fpair; in compute()
128 f[i][2] += delz*fpair; in compute()
130 f[j][0] -= delx*fpair; in compute()
131 f[j][1] -= dely*fpair; in compute()
215 f[i][0] += delx*fpair; in compute_inner()
216 f[i][1] += dely*fpair; in compute_inner()
217 f[i][2] += delz*fpair; in compute_inner()
302 f[i][0] += delx*fpair; in compute_middle()
303 f[i][1] += dely*fpair; in compute_middle()
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/dports/devel/autogen/autogen-5.18.16/agen5/test/
H A Dstr2m.test131 fpair="$testname-h.base $testname-h.res"
132 cmp -s $fpair || \
134 diff $fpair`"
139 cmp -s $fpair || \
141 diff $fpair`"
356 cmp -s $fpair || \
358 diff $fpair`"
361 cmp -s $fpair || \
363 diff $fpair`"
402 cmp -s $fpair || \
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dpair_line_lj.cpp200 fi[0] = delx*fpair; in compute()
201 fi[1] = dely*fpair; in compute()
244 fpair = forcelj*r2inv; in compute()
248 fi[0] = delx*fpair; in compute()
249 fi[1] = dely*fpair; in compute()
294 fi[0] = delx*fpair; in compute()
295 fi[1] = dely*fpair; in compute()
314 fpair = forcelj*r2inv; in compute()
319 f[i][0] += delx*fpair; in compute()
320 f[i][1] += dely*fpair; in compute()
[all …]

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