File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomW3P1_c.c |
Location: | line 372, 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 |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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25 | * consider that scientific software is very special. Version |
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28 | * derived work must not be called official GROMACS. Details are found |
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30 | * official version at http://www.gromacs.org. |
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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_ElecRF_VdwNone_GeomW3P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: None |
53 | * Geometry: Water3-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRF_VdwNone_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 | |
86 | x = xx[0]; |
87 | f = ff[0]; |
88 | |
89 | nri = nlist->nri; |
90 | iinr = nlist->iinr; |
91 | jindex = nlist->jindex; |
92 | jjnr = nlist->jjnr; |
93 | shiftidx = nlist->shift; |
94 | gid = nlist->gid; |
95 | shiftvec = fr->shift_vec[0]; |
96 | fshift = fr->fshift[0]; |
97 | facel = fr->epsfac; |
98 | charge = mdatoms->chargeA; |
99 | krf = fr->ic->k_rf; |
100 | krf2 = krf*2.0; |
101 | crf = fr->ic->c_rf; |
102 | |
103 | /* Setup water-specific parameters */ |
104 | inr = nlist->iinr[0]; |
105 | iq0 = facel*charge[inr+0]; |
106 | iq1 = facel*charge[inr+1]; |
107 | iq2 = facel*charge[inr+2]; |
108 | |
109 | outeriter = 0; |
110 | inneriter = 0; |
111 | |
112 | /* Start outer loop over neighborlists */ |
113 | for(iidx=0; iidx<nri; iidx++) |
114 | { |
115 | /* Load shift vector for this list */ |
116 | i_shift_offset = DIM3*shiftidx[iidx]; |
117 | shX = shiftvec[i_shift_offset+XX0]; |
118 | shY = shiftvec[i_shift_offset+YY1]; |
119 | shZ = shiftvec[i_shift_offset+ZZ2]; |
120 | |
121 | /* Load limits for loop over neighbors */ |
122 | j_index_start = jindex[iidx]; |
123 | j_index_end = jindex[iidx+1]; |
124 | |
125 | /* Get outer coordinate index */ |
126 | inr = iinr[iidx]; |
127 | i_coord_offset = DIM3*inr; |
128 | |
129 | /* Load i particle coords and add shift vector */ |
130 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
131 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
132 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
133 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
134 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
135 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
136 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
137 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
138 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
139 | |
140 | fix0 = 0.0; |
141 | fiy0 = 0.0; |
142 | fiz0 = 0.0; |
143 | fix1 = 0.0; |
144 | fiy1 = 0.0; |
145 | fiz1 = 0.0; |
146 | fix2 = 0.0; |
147 | fiy2 = 0.0; |
148 | fiz2 = 0.0; |
149 | |
150 | /* Reset potential sums */ |
151 | velecsum = 0.0; |
152 | |
153 | /* Start inner kernel loop */ |
154 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
155 | { |
156 | /* Get j neighbor index, and coordinate index */ |
157 | jnr = jjnr[jidx]; |
158 | j_coord_offset = DIM3*jnr; |
159 | |
160 | /* load j atom coordinates */ |
161 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
162 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
163 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
164 | |
165 | /* Calculate displacement vector */ |
166 | dx00 = ix0 - jx0; |
167 | dy00 = iy0 - jy0; |
168 | dz00 = iz0 - jz0; |
169 | dx10 = ix1 - jx0; |
170 | dy10 = iy1 - jy0; |
171 | dz10 = iz1 - jz0; |
172 | dx20 = ix2 - jx0; |
173 | dy20 = iy2 - jy0; |
174 | dz20 = iz2 - jz0; |
175 | |
176 | /* Calculate squared distance and things based on it */ |
177 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
178 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
179 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
180 | |
181 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
182 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
183 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
184 | |
185 | rinvsq00 = rinv00*rinv00; |
186 | rinvsq10 = rinv10*rinv10; |
187 | rinvsq20 = rinv20*rinv20; |
188 | |
189 | /* Load parameters for j particles */ |
190 | jq0 = charge[jnr+0]; |
191 | |
192 | /************************** |
193 | * CALCULATE INTERACTIONS * |
194 | **************************/ |
195 | |
196 | qq00 = iq0*jq0; |
197 | |
198 | /* REACTION-FIELD ELECTROSTATICS */ |
199 | velec = qq00*(rinv00+krf*rsq00-crf); |
200 | felec = qq00*(rinv00*rinvsq00-krf2); |
201 | |
202 | /* Update potential sums from outer loop */ |
203 | velecsum += velec; |
204 | |
205 | fscal = felec; |
206 | |
207 | /* Calculate temporary vectorial force */ |
208 | tx = fscal*dx00; |
209 | ty = fscal*dy00; |
210 | tz = fscal*dz00; |
211 | |
212 | /* Update vectorial force */ |
213 | fix0 += tx; |
214 | fiy0 += ty; |
215 | fiz0 += tz; |
216 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
217 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
218 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
219 | |
220 | /************************** |
221 | * CALCULATE INTERACTIONS * |
222 | **************************/ |
223 | |
224 | qq10 = iq1*jq0; |
225 | |
226 | /* REACTION-FIELD ELECTROSTATICS */ |
227 | velec = qq10*(rinv10+krf*rsq10-crf); |
228 | felec = qq10*(rinv10*rinvsq10-krf2); |
229 | |
230 | /* Update potential sums from outer loop */ |
231 | velecsum += velec; |
232 | |
233 | fscal = felec; |
234 | |
235 | /* Calculate temporary vectorial force */ |
236 | tx = fscal*dx10; |
237 | ty = fscal*dy10; |
238 | tz = fscal*dz10; |
239 | |
240 | /* Update vectorial force */ |
241 | fix1 += tx; |
242 | fiy1 += ty; |
243 | fiz1 += tz; |
244 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
245 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
246 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
247 | |
248 | /************************** |
249 | * CALCULATE INTERACTIONS * |
250 | **************************/ |
251 | |
252 | qq20 = iq2*jq0; |
253 | |
254 | /* REACTION-FIELD ELECTROSTATICS */ |
255 | velec = qq20*(rinv20+krf*rsq20-crf); |
256 | felec = qq20*(rinv20*rinvsq20-krf2); |
257 | |
258 | /* Update potential sums from outer loop */ |
259 | velecsum += velec; |
260 | |
261 | fscal = felec; |
262 | |
263 | /* Calculate temporary vectorial force */ |
264 | tx = fscal*dx20; |
265 | ty = fscal*dy20; |
266 | tz = fscal*dz20; |
267 | |
268 | /* Update vectorial force */ |
269 | fix2 += tx; |
270 | fiy2 += ty; |
271 | fiz2 += tz; |
272 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
273 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
274 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
275 | |
276 | /* Inner loop uses 96 flops */ |
277 | } |
278 | /* End of innermost loop */ |
279 | |
280 | tx = ty = tz = 0; |
281 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
282 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
283 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
284 | tx += fix0; |
285 | ty += fiy0; |
286 | tz += fiz0; |
287 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
288 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
289 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
290 | tx += fix1; |
291 | ty += fiy1; |
292 | tz += fiz1; |
293 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
294 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
295 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
296 | tx += fix2; |
297 | ty += fiy2; |
298 | tz += fiz2; |
299 | fshift[i_shift_offset+XX0] += tx; |
300 | fshift[i_shift_offset+YY1] += ty; |
301 | fshift[i_shift_offset+ZZ2] += tz; |
302 | |
303 | ggid = gid[iidx]; |
304 | /* Update potential energies */ |
305 | kernel_data->energygrp_elec[ggid] += velecsum; |
306 | |
307 | /* Increment number of inner iterations */ |
308 | inneriter += j_index_end - j_index_start; |
309 | |
310 | /* Outer loop uses 31 flops */ |
311 | } |
312 | |
313 | /* Increment number of outer iterations */ |
314 | outeriter += nri; |
315 | |
316 | /* Update outer/inner flops */ |
317 | |
318 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*31 + inneriter *96; |
319 | } |
320 | /* |
321 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c |
322 | * Electrostatics interaction: ReactionField |
323 | * VdW interaction: None |
324 | * Geometry: Water3-Particle |
325 | * Calculate force/pot: Force |
326 | */ |
327 | void |
328 | nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c |
329 | (t_nblist * gmx_restrict__restrict nlist, |
330 | rvec * gmx_restrict__restrict xx, |
331 | rvec * gmx_restrict__restrict ff, |
332 | t_forcerec * gmx_restrict__restrict fr, |
333 | t_mdatoms * gmx_restrict__restrict mdatoms, |
334 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
335 | t_nrnb * gmx_restrict__restrict nrnb) |
336 | { |
337 | int i_shift_offset,i_coord_offset,j_coord_offset; |
338 | int j_index_start,j_index_end; |
339 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
340 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
341 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
342 | real *shiftvec,*fshift,*x,*f; |
343 | int vdwioffset0; |
344 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
345 | int vdwioffset1; |
346 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
347 | int vdwioffset2; |
348 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
349 | int vdwjidx0; |
350 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
351 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
352 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
353 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
354 | real velec,felec,velecsum,facel,crf,krf,krf2; |
355 | real *charge; |
356 | |
357 | x = xx[0]; |
358 | f = ff[0]; |
359 | |
360 | nri = nlist->nri; |
361 | iinr = nlist->iinr; |
362 | jindex = nlist->jindex; |
363 | jjnr = nlist->jjnr; |
364 | shiftidx = nlist->shift; |
365 | gid = nlist->gid; |
366 | shiftvec = fr->shift_vec[0]; |
367 | fshift = fr->fshift[0]; |
368 | facel = fr->epsfac; |
369 | charge = mdatoms->chargeA; |
370 | krf = fr->ic->k_rf; |
371 | krf2 = krf*2.0; |
372 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
373 | |
374 | /* Setup water-specific parameters */ |
375 | inr = nlist->iinr[0]; |
376 | iq0 = facel*charge[inr+0]; |
377 | iq1 = facel*charge[inr+1]; |
378 | iq2 = facel*charge[inr+2]; |
379 | |
380 | outeriter = 0; |
381 | inneriter = 0; |
382 | |
383 | /* Start outer loop over neighborlists */ |
384 | for(iidx=0; iidx<nri; iidx++) |
385 | { |
386 | /* Load shift vector for this list */ |
387 | i_shift_offset = DIM3*shiftidx[iidx]; |
388 | shX = shiftvec[i_shift_offset+XX0]; |
389 | shY = shiftvec[i_shift_offset+YY1]; |
390 | shZ = shiftvec[i_shift_offset+ZZ2]; |
391 | |
392 | /* Load limits for loop over neighbors */ |
393 | j_index_start = jindex[iidx]; |
394 | j_index_end = jindex[iidx+1]; |
395 | |
396 | /* Get outer coordinate index */ |
397 | inr = iinr[iidx]; |
398 | i_coord_offset = DIM3*inr; |
399 | |
400 | /* Load i particle coords and add shift vector */ |
401 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
402 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
403 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
404 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
405 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
406 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
407 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
408 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
409 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
410 | |
411 | fix0 = 0.0; |
412 | fiy0 = 0.0; |
413 | fiz0 = 0.0; |
414 | fix1 = 0.0; |
415 | fiy1 = 0.0; |
416 | fiz1 = 0.0; |
417 | fix2 = 0.0; |
418 | fiy2 = 0.0; |
419 | fiz2 = 0.0; |
420 | |
421 | /* Start inner kernel loop */ |
422 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
423 | { |
424 | /* Get j neighbor index, and coordinate index */ |
425 | jnr = jjnr[jidx]; |
426 | j_coord_offset = DIM3*jnr; |
427 | |
428 | /* load j atom coordinates */ |
429 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
430 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
431 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
432 | |
433 | /* Calculate displacement vector */ |
434 | dx00 = ix0 - jx0; |
435 | dy00 = iy0 - jy0; |
436 | dz00 = iz0 - jz0; |
437 | dx10 = ix1 - jx0; |
438 | dy10 = iy1 - jy0; |
439 | dz10 = iz1 - jz0; |
440 | dx20 = ix2 - jx0; |
441 | dy20 = iy2 - jy0; |
442 | dz20 = iz2 - jz0; |
443 | |
444 | /* Calculate squared distance and things based on it */ |
445 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
446 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
447 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
448 | |
449 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
450 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
451 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
452 | |
453 | rinvsq00 = rinv00*rinv00; |
454 | rinvsq10 = rinv10*rinv10; |
455 | rinvsq20 = rinv20*rinv20; |
456 | |
457 | /* Load parameters for j particles */ |
458 | jq0 = charge[jnr+0]; |
459 | |
460 | /************************** |
461 | * CALCULATE INTERACTIONS * |
462 | **************************/ |
463 | |
464 | qq00 = iq0*jq0; |
465 | |
466 | /* REACTION-FIELD ELECTROSTATICS */ |
467 | felec = qq00*(rinv00*rinvsq00-krf2); |
468 | |
469 | fscal = felec; |
470 | |
471 | /* Calculate temporary vectorial force */ |
472 | tx = fscal*dx00; |
473 | ty = fscal*dy00; |
474 | tz = fscal*dz00; |
475 | |
476 | /* Update vectorial force */ |
477 | fix0 += tx; |
478 | fiy0 += ty; |
479 | fiz0 += tz; |
480 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
481 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
482 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
483 | |
484 | /************************** |
485 | * CALCULATE INTERACTIONS * |
486 | **************************/ |
487 | |
488 | qq10 = iq1*jq0; |
489 | |
490 | /* REACTION-FIELD ELECTROSTATICS */ |
491 | felec = qq10*(rinv10*rinvsq10-krf2); |
492 | |
493 | fscal = felec; |
494 | |
495 | /* Calculate temporary vectorial force */ |
496 | tx = fscal*dx10; |
497 | ty = fscal*dy10; |
498 | tz = fscal*dz10; |
499 | |
500 | /* Update vectorial force */ |
501 | fix1 += tx; |
502 | fiy1 += ty; |
503 | fiz1 += tz; |
504 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
505 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
506 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
507 | |
508 | /************************** |
509 | * CALCULATE INTERACTIONS * |
510 | **************************/ |
511 | |
512 | qq20 = iq2*jq0; |
513 | |
514 | /* REACTION-FIELD ELECTROSTATICS */ |
515 | felec = qq20*(rinv20*rinvsq20-krf2); |
516 | |
517 | fscal = felec; |
518 | |
519 | /* Calculate temporary vectorial force */ |
520 | tx = fscal*dx20; |
521 | ty = fscal*dy20; |
522 | tz = fscal*dz20; |
523 | |
524 | /* Update vectorial force */ |
525 | fix2 += tx; |
526 | fiy2 += ty; |
527 | fiz2 += tz; |
528 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
529 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
530 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
531 | |
532 | /* Inner loop uses 81 flops */ |
533 | } |
534 | /* End of innermost loop */ |
535 | |
536 | tx = ty = tz = 0; |
537 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
538 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
539 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
540 | tx += fix0; |
541 | ty += fiy0; |
542 | tz += fiz0; |
543 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
544 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
545 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
546 | tx += fix1; |
547 | ty += fiy1; |
548 | tz += fiz1; |
549 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
550 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
551 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
552 | tx += fix2; |
553 | ty += fiy2; |
554 | tz += fiz2; |
555 | fshift[i_shift_offset+XX0] += tx; |
556 | fshift[i_shift_offset+YY1] += ty; |
557 | fshift[i_shift_offset+ZZ2] += tz; |
558 | |
559 | /* Increment number of inner iterations */ |
560 | inneriter += j_index_end - j_index_start; |
561 | |
562 | /* Outer loop uses 30 flops */ |
563 | } |
564 | |
565 | /* Increment number of outer iterations */ |
566 | outeriter += nri; |
567 | |
568 | /* Update outer/inner flops */ |
569 | |
570 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*30 + inneriter *81; |
571 | } |