File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_c.c |
Location: | line 420, column 5 |
Description: | Value stored to 'crf' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
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8 | * |
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33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS c kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | /* |
50 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water3-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_c |
58 | (t_nblist * gmx_restrict__restrict nlist, |
59 | rvec * gmx_restrict__restrict xx, |
60 | rvec * gmx_restrict__restrict ff, |
61 | t_forcerec * gmx_restrict__restrict fr, |
62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
64 | t_nrnb * gmx_restrict__restrict nrnb) |
65 | { |
66 | int i_shift_offset,i_coord_offset,j_coord_offset; |
67 | int j_index_start,j_index_end; |
68 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
69 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
70 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
71 | real *shiftvec,*fshift,*x,*f; |
72 | int vdwioffset0; |
73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
74 | int vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
81 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
82 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
83 | real velec,felec,velecsum,facel,crf,krf,krf2; |
84 | real *charge; |
85 | int nvdwtype; |
86 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
87 | int *vdwtype; |
88 | real *vdwparam; |
89 | |
90 | x = xx[0]; |
91 | f = ff[0]; |
92 | |
93 | nri = nlist->nri; |
94 | iinr = nlist->iinr; |
95 | jindex = nlist->jindex; |
96 | jjnr = nlist->jjnr; |
97 | shiftidx = nlist->shift; |
98 | gid = nlist->gid; |
99 | shiftvec = fr->shift_vec[0]; |
100 | fshift = fr->fshift[0]; |
101 | facel = fr->epsfac; |
102 | charge = mdatoms->chargeA; |
103 | krf = fr->ic->k_rf; |
104 | krf2 = krf*2.0; |
105 | crf = fr->ic->c_rf; |
106 | nvdwtype = fr->ntype; |
107 | vdwparam = fr->nbfp; |
108 | vdwtype = mdatoms->typeA; |
109 | |
110 | /* Setup water-specific parameters */ |
111 | inr = nlist->iinr[0]; |
112 | iq0 = facel*charge[inr+0]; |
113 | iq1 = facel*charge[inr+1]; |
114 | iq2 = facel*charge[inr+2]; |
115 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
116 | |
117 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
118 | rcutoff = fr->rcoulomb; |
119 | rcutoff2 = rcutoff*rcutoff; |
120 | |
121 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
122 | rvdw = fr->rvdw; |
123 | |
124 | outeriter = 0; |
125 | inneriter = 0; |
126 | |
127 | /* Start outer loop over neighborlists */ |
128 | for(iidx=0; iidx<nri; iidx++) |
129 | { |
130 | /* Load shift vector for this list */ |
131 | i_shift_offset = DIM3*shiftidx[iidx]; |
132 | shX = shiftvec[i_shift_offset+XX0]; |
133 | shY = shiftvec[i_shift_offset+YY1]; |
134 | shZ = shiftvec[i_shift_offset+ZZ2]; |
135 | |
136 | /* Load limits for loop over neighbors */ |
137 | j_index_start = jindex[iidx]; |
138 | j_index_end = jindex[iidx+1]; |
139 | |
140 | /* Get outer coordinate index */ |
141 | inr = iinr[iidx]; |
142 | i_coord_offset = DIM3*inr; |
143 | |
144 | /* Load i particle coords and add shift vector */ |
145 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
146 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
147 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
148 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
149 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
150 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
151 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
152 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
153 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
154 | |
155 | fix0 = 0.0; |
156 | fiy0 = 0.0; |
157 | fiz0 = 0.0; |
158 | fix1 = 0.0; |
159 | fiy1 = 0.0; |
160 | fiz1 = 0.0; |
161 | fix2 = 0.0; |
162 | fiy2 = 0.0; |
163 | fiz2 = 0.0; |
164 | |
165 | /* Reset potential sums */ |
166 | velecsum = 0.0; |
167 | vvdwsum = 0.0; |
168 | |
169 | /* Start inner kernel loop */ |
170 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
171 | { |
172 | /* Get j neighbor index, and coordinate index */ |
173 | jnr = jjnr[jidx]; |
174 | j_coord_offset = DIM3*jnr; |
175 | |
176 | /* load j atom coordinates */ |
177 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
178 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
179 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
180 | |
181 | /* Calculate displacement vector */ |
182 | dx00 = ix0 - jx0; |
183 | dy00 = iy0 - jy0; |
184 | dz00 = iz0 - jz0; |
185 | dx10 = ix1 - jx0; |
186 | dy10 = iy1 - jy0; |
187 | dz10 = iz1 - jz0; |
188 | dx20 = ix2 - jx0; |
189 | dy20 = iy2 - jy0; |
190 | dz20 = iz2 - jz0; |
191 | |
192 | /* Calculate squared distance and things based on it */ |
193 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
194 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
195 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
196 | |
197 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
198 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
199 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
200 | |
201 | rinvsq00 = rinv00*rinv00; |
202 | rinvsq10 = rinv10*rinv10; |
203 | rinvsq20 = rinv20*rinv20; |
204 | |
205 | /* Load parameters for j particles */ |
206 | jq0 = charge[jnr+0]; |
207 | vdwjidx0 = 2*vdwtype[jnr+0]; |
208 | |
209 | /************************** |
210 | * CALCULATE INTERACTIONS * |
211 | **************************/ |
212 | |
213 | if (rsq00<rcutoff2) |
214 | { |
215 | |
216 | qq00 = iq0*jq0; |
217 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
218 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
219 | |
220 | /* REACTION-FIELD ELECTROSTATICS */ |
221 | velec = qq00*(rinv00+krf*rsq00-crf); |
222 | felec = qq00*(rinv00*rinvsq00-krf2); |
223 | |
224 | /* LENNARD-JONES DISPERSION/REPULSION */ |
225 | |
226 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
227 | vvdw6 = c6_00*rinvsix; |
228 | vvdw12 = c12_00*rinvsix*rinvsix; |
229 | vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
230 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
231 | |
232 | /* Update potential sums from outer loop */ |
233 | velecsum += velec; |
234 | vvdwsum += vvdw; |
235 | |
236 | fscal = felec+fvdw; |
237 | |
238 | /* Calculate temporary vectorial force */ |
239 | tx = fscal*dx00; |
240 | ty = fscal*dy00; |
241 | tz = fscal*dz00; |
242 | |
243 | /* Update vectorial force */ |
244 | fix0 += tx; |
245 | fiy0 += ty; |
246 | fiz0 += tz; |
247 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
248 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
249 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
250 | |
251 | } |
252 | |
253 | /************************** |
254 | * CALCULATE INTERACTIONS * |
255 | **************************/ |
256 | |
257 | if (rsq10<rcutoff2) |
258 | { |
259 | |
260 | qq10 = iq1*jq0; |
261 | |
262 | /* REACTION-FIELD ELECTROSTATICS */ |
263 | velec = qq10*(rinv10+krf*rsq10-crf); |
264 | felec = qq10*(rinv10*rinvsq10-krf2); |
265 | |
266 | /* Update potential sums from outer loop */ |
267 | velecsum += velec; |
268 | |
269 | fscal = felec; |
270 | |
271 | /* Calculate temporary vectorial force */ |
272 | tx = fscal*dx10; |
273 | ty = fscal*dy10; |
274 | tz = fscal*dz10; |
275 | |
276 | /* Update vectorial force */ |
277 | fix1 += tx; |
278 | fiy1 += ty; |
279 | fiz1 += tz; |
280 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
281 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
282 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
283 | |
284 | } |
285 | |
286 | /************************** |
287 | * CALCULATE INTERACTIONS * |
288 | **************************/ |
289 | |
290 | if (rsq20<rcutoff2) |
291 | { |
292 | |
293 | qq20 = iq2*jq0; |
294 | |
295 | /* REACTION-FIELD ELECTROSTATICS */ |
296 | velec = qq20*(rinv20+krf*rsq20-crf); |
297 | felec = qq20*(rinv20*rinvsq20-krf2); |
298 | |
299 | /* Update potential sums from outer loop */ |
300 | velecsum += velec; |
301 | |
302 | fscal = felec; |
303 | |
304 | /* Calculate temporary vectorial force */ |
305 | tx = fscal*dx20; |
306 | ty = fscal*dy20; |
307 | tz = fscal*dz20; |
308 | |
309 | /* Update vectorial force */ |
310 | fix2 += tx; |
311 | fiy2 += ty; |
312 | fiz2 += tz; |
313 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
314 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
315 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
316 | |
317 | } |
318 | |
319 | /* Inner loop uses 113 flops */ |
320 | } |
321 | /* End of innermost loop */ |
322 | |
323 | tx = ty = tz = 0; |
324 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
325 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
326 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
327 | tx += fix0; |
328 | ty += fiy0; |
329 | tz += fiz0; |
330 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
331 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
332 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
333 | tx += fix1; |
334 | ty += fiy1; |
335 | tz += fiz1; |
336 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
337 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
338 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
339 | tx += fix2; |
340 | ty += fiy2; |
341 | tz += fiz2; |
342 | fshift[i_shift_offset+XX0] += tx; |
343 | fshift[i_shift_offset+YY1] += ty; |
344 | fshift[i_shift_offset+ZZ2] += tz; |
345 | |
346 | ggid = gid[iidx]; |
347 | /* Update potential energies */ |
348 | kernel_data->energygrp_elec[ggid] += velecsum; |
349 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
350 | |
351 | /* Increment number of inner iterations */ |
352 | inneriter += j_index_end - j_index_start; |
353 | |
354 | /* Outer loop uses 32 flops */ |
355 | } |
356 | |
357 | /* Increment number of outer iterations */ |
358 | outeriter += nri; |
359 | |
360 | /* Update outer/inner flops */ |
361 | |
362 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*113)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*32 + inneriter *113; |
363 | } |
364 | /* |
365 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_c |
366 | * Electrostatics interaction: ReactionField |
367 | * VdW interaction: LennardJones |
368 | * Geometry: Water3-Particle |
369 | * Calculate force/pot: Force |
370 | */ |
371 | void |
372 | nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_c |
373 | (t_nblist * gmx_restrict__restrict nlist, |
374 | rvec * gmx_restrict__restrict xx, |
375 | rvec * gmx_restrict__restrict ff, |
376 | t_forcerec * gmx_restrict__restrict fr, |
377 | t_mdatoms * gmx_restrict__restrict mdatoms, |
378 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
379 | t_nrnb * gmx_restrict__restrict nrnb) |
380 | { |
381 | int i_shift_offset,i_coord_offset,j_coord_offset; |
382 | int j_index_start,j_index_end; |
383 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
384 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
385 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
386 | real *shiftvec,*fshift,*x,*f; |
387 | int vdwioffset0; |
388 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
389 | int vdwioffset1; |
390 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
391 | int vdwioffset2; |
392 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
393 | int vdwjidx0; |
394 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
395 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
396 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
397 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
398 | real velec,felec,velecsum,facel,crf,krf,krf2; |
399 | real *charge; |
400 | int nvdwtype; |
401 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
402 | int *vdwtype; |
403 | real *vdwparam; |
404 | |
405 | x = xx[0]; |
406 | f = ff[0]; |
407 | |
408 | nri = nlist->nri; |
409 | iinr = nlist->iinr; |
410 | jindex = nlist->jindex; |
411 | jjnr = nlist->jjnr; |
412 | shiftidx = nlist->shift; |
413 | gid = nlist->gid; |
414 | shiftvec = fr->shift_vec[0]; |
415 | fshift = fr->fshift[0]; |
416 | facel = fr->epsfac; |
417 | charge = mdatoms->chargeA; |
418 | krf = fr->ic->k_rf; |
419 | krf2 = krf*2.0; |
420 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
421 | nvdwtype = fr->ntype; |
422 | vdwparam = fr->nbfp; |
423 | vdwtype = mdatoms->typeA; |
424 | |
425 | /* Setup water-specific parameters */ |
426 | inr = nlist->iinr[0]; |
427 | iq0 = facel*charge[inr+0]; |
428 | iq1 = facel*charge[inr+1]; |
429 | iq2 = facel*charge[inr+2]; |
430 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
431 | |
432 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
433 | rcutoff = fr->rcoulomb; |
434 | rcutoff2 = rcutoff*rcutoff; |
435 | |
436 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
437 | rvdw = fr->rvdw; |
438 | |
439 | outeriter = 0; |
440 | inneriter = 0; |
441 | |
442 | /* Start outer loop over neighborlists */ |
443 | for(iidx=0; iidx<nri; iidx++) |
444 | { |
445 | /* Load shift vector for this list */ |
446 | i_shift_offset = DIM3*shiftidx[iidx]; |
447 | shX = shiftvec[i_shift_offset+XX0]; |
448 | shY = shiftvec[i_shift_offset+YY1]; |
449 | shZ = shiftvec[i_shift_offset+ZZ2]; |
450 | |
451 | /* Load limits for loop over neighbors */ |
452 | j_index_start = jindex[iidx]; |
453 | j_index_end = jindex[iidx+1]; |
454 | |
455 | /* Get outer coordinate index */ |
456 | inr = iinr[iidx]; |
457 | i_coord_offset = DIM3*inr; |
458 | |
459 | /* Load i particle coords and add shift vector */ |
460 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
461 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
462 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
463 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
464 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
465 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
466 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
467 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
468 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
469 | |
470 | fix0 = 0.0; |
471 | fiy0 = 0.0; |
472 | fiz0 = 0.0; |
473 | fix1 = 0.0; |
474 | fiy1 = 0.0; |
475 | fiz1 = 0.0; |
476 | fix2 = 0.0; |
477 | fiy2 = 0.0; |
478 | fiz2 = 0.0; |
479 | |
480 | /* Start inner kernel loop */ |
481 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
482 | { |
483 | /* Get j neighbor index, and coordinate index */ |
484 | jnr = jjnr[jidx]; |
485 | j_coord_offset = DIM3*jnr; |
486 | |
487 | /* load j atom coordinates */ |
488 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
489 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
490 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
491 | |
492 | /* Calculate displacement vector */ |
493 | dx00 = ix0 - jx0; |
494 | dy00 = iy0 - jy0; |
495 | dz00 = iz0 - jz0; |
496 | dx10 = ix1 - jx0; |
497 | dy10 = iy1 - jy0; |
498 | dz10 = iz1 - jz0; |
499 | dx20 = ix2 - jx0; |
500 | dy20 = iy2 - jy0; |
501 | dz20 = iz2 - jz0; |
502 | |
503 | /* Calculate squared distance and things based on it */ |
504 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
505 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
506 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
507 | |
508 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
509 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
510 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
511 | |
512 | rinvsq00 = rinv00*rinv00; |
513 | rinvsq10 = rinv10*rinv10; |
514 | rinvsq20 = rinv20*rinv20; |
515 | |
516 | /* Load parameters for j particles */ |
517 | jq0 = charge[jnr+0]; |
518 | vdwjidx0 = 2*vdwtype[jnr+0]; |
519 | |
520 | /************************** |
521 | * CALCULATE INTERACTIONS * |
522 | **************************/ |
523 | |
524 | if (rsq00<rcutoff2) |
525 | { |
526 | |
527 | qq00 = iq0*jq0; |
528 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
529 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
530 | |
531 | /* REACTION-FIELD ELECTROSTATICS */ |
532 | felec = qq00*(rinv00*rinvsq00-krf2); |
533 | |
534 | /* LENNARD-JONES DISPERSION/REPULSION */ |
535 | |
536 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
537 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
538 | |
539 | fscal = felec+fvdw; |
540 | |
541 | /* Calculate temporary vectorial force */ |
542 | tx = fscal*dx00; |
543 | ty = fscal*dy00; |
544 | tz = fscal*dz00; |
545 | |
546 | /* Update vectorial force */ |
547 | fix0 += tx; |
548 | fiy0 += ty; |
549 | fiz0 += tz; |
550 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
551 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
552 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
553 | |
554 | } |
555 | |
556 | /************************** |
557 | * CALCULATE INTERACTIONS * |
558 | **************************/ |
559 | |
560 | if (rsq10<rcutoff2) |
561 | { |
562 | |
563 | qq10 = iq1*jq0; |
564 | |
565 | /* REACTION-FIELD ELECTROSTATICS */ |
566 | felec = qq10*(rinv10*rinvsq10-krf2); |
567 | |
568 | fscal = felec; |
569 | |
570 | /* Calculate temporary vectorial force */ |
571 | tx = fscal*dx10; |
572 | ty = fscal*dy10; |
573 | tz = fscal*dz10; |
574 | |
575 | /* Update vectorial force */ |
576 | fix1 += tx; |
577 | fiy1 += ty; |
578 | fiz1 += tz; |
579 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
580 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
581 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
582 | |
583 | } |
584 | |
585 | /************************** |
586 | * CALCULATE INTERACTIONS * |
587 | **************************/ |
588 | |
589 | if (rsq20<rcutoff2) |
590 | { |
591 | |
592 | qq20 = iq2*jq0; |
593 | |
594 | /* REACTION-FIELD ELECTROSTATICS */ |
595 | felec = qq20*(rinv20*rinvsq20-krf2); |
596 | |
597 | fscal = felec; |
598 | |
599 | /* Calculate temporary vectorial force */ |
600 | tx = fscal*dx20; |
601 | ty = fscal*dy20; |
602 | tz = fscal*dz20; |
603 | |
604 | /* Update vectorial force */ |
605 | fix2 += tx; |
606 | fiy2 += ty; |
607 | fiz2 += tz; |
608 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
609 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
610 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
611 | |
612 | } |
613 | |
614 | /* Inner loop uses 88 flops */ |
615 | } |
616 | /* End of innermost loop */ |
617 | |
618 | tx = ty = tz = 0; |
619 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
620 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
621 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
622 | tx += fix0; |
623 | ty += fiy0; |
624 | tz += fiz0; |
625 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
626 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
627 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
628 | tx += fix1; |
629 | ty += fiy1; |
630 | tz += fiz1; |
631 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
632 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
633 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
634 | tx += fix2; |
635 | ty += fiy2; |
636 | tz += fiz2; |
637 | fshift[i_shift_offset+XX0] += tx; |
638 | fshift[i_shift_offset+YY1] += ty; |
639 | fshift[i_shift_offset+ZZ2] += tz; |
640 | |
641 | /* Increment number of inner iterations */ |
642 | inneriter += j_index_end - j_index_start; |
643 | |
644 | /* Outer loop uses 30 flops */ |
645 | } |
646 | |
647 | /* Increment number of outer iterations */ |
648 | outeriter += nri; |
649 | |
650 | /* Update outer/inner flops */ |
651 | |
652 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*30 + inneriter *88; |
653 | } |