File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_c.c |
Location: | line 384, column 5 |
Description: | Value stored to 'gid' 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 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
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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 |
20 | * License along with GROMACS; if not, see |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
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32 | * To help us fund GROMACS development, we humbly ask that you cite |
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_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_ElecRFCut_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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
110 | rcutoff = fr->rcoulomb; |
111 | rcutoff2 = rcutoff*rcutoff; |
112 | |
113 | outeriter = 0; |
114 | inneriter = 0; |
115 | |
116 | /* Start outer loop over neighborlists */ |
117 | for(iidx=0; iidx<nri; iidx++) |
118 | { |
119 | /* Load shift vector for this list */ |
120 | i_shift_offset = DIM3*shiftidx[iidx]; |
121 | shX = shiftvec[i_shift_offset+XX0]; |
122 | shY = shiftvec[i_shift_offset+YY1]; |
123 | shZ = shiftvec[i_shift_offset+ZZ2]; |
124 | |
125 | /* Load limits for loop over neighbors */ |
126 | j_index_start = jindex[iidx]; |
127 | j_index_end = jindex[iidx+1]; |
128 | |
129 | /* Get outer coordinate index */ |
130 | inr = iinr[iidx]; |
131 | i_coord_offset = DIM3*inr; |
132 | |
133 | /* Load i particle coords and add shift vector */ |
134 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
135 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
136 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
137 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
138 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
139 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
140 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
141 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
142 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
143 | |
144 | fix0 = 0.0; |
145 | fiy0 = 0.0; |
146 | fiz0 = 0.0; |
147 | fix1 = 0.0; |
148 | fiy1 = 0.0; |
149 | fiz1 = 0.0; |
150 | fix2 = 0.0; |
151 | fiy2 = 0.0; |
152 | fiz2 = 0.0; |
153 | |
154 | /* Reset potential sums */ |
155 | velecsum = 0.0; |
156 | |
157 | /* Start inner kernel loop */ |
158 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
159 | { |
160 | /* Get j neighbor index, and coordinate index */ |
161 | jnr = jjnr[jidx]; |
162 | j_coord_offset = DIM3*jnr; |
163 | |
164 | /* load j atom coordinates */ |
165 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
166 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
167 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
168 | |
169 | /* Calculate displacement vector */ |
170 | dx00 = ix0 - jx0; |
171 | dy00 = iy0 - jy0; |
172 | dz00 = iz0 - jz0; |
173 | dx10 = ix1 - jx0; |
174 | dy10 = iy1 - jy0; |
175 | dz10 = iz1 - jz0; |
176 | dx20 = ix2 - jx0; |
177 | dy20 = iy2 - jy0; |
178 | dz20 = iz2 - jz0; |
179 | |
180 | /* Calculate squared distance and things based on it */ |
181 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
182 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
183 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
184 | |
185 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
186 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
187 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
188 | |
189 | rinvsq00 = rinv00*rinv00; |
190 | rinvsq10 = rinv10*rinv10; |
191 | rinvsq20 = rinv20*rinv20; |
192 | |
193 | /* Load parameters for j particles */ |
194 | jq0 = charge[jnr+0]; |
195 | |
196 | /************************** |
197 | * CALCULATE INTERACTIONS * |
198 | **************************/ |
199 | |
200 | if (rsq00<rcutoff2) |
201 | { |
202 | |
203 | qq00 = iq0*jq0; |
204 | |
205 | /* REACTION-FIELD ELECTROSTATICS */ |
206 | velec = qq00*(rinv00+krf*rsq00-crf); |
207 | felec = qq00*(rinv00*rinvsq00-krf2); |
208 | |
209 | /* Update potential sums from outer loop */ |
210 | velecsum += velec; |
211 | |
212 | fscal = felec; |
213 | |
214 | /* Calculate temporary vectorial force */ |
215 | tx = fscal*dx00; |
216 | ty = fscal*dy00; |
217 | tz = fscal*dz00; |
218 | |
219 | /* Update vectorial force */ |
220 | fix0 += tx; |
221 | fiy0 += ty; |
222 | fiz0 += tz; |
223 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
224 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
225 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
226 | |
227 | } |
228 | |
229 | /************************** |
230 | * CALCULATE INTERACTIONS * |
231 | **************************/ |
232 | |
233 | if (rsq10<rcutoff2) |
234 | { |
235 | |
236 | qq10 = iq1*jq0; |
237 | |
238 | /* REACTION-FIELD ELECTROSTATICS */ |
239 | velec = qq10*(rinv10+krf*rsq10-crf); |
240 | felec = qq10*(rinv10*rinvsq10-krf2); |
241 | |
242 | /* Update potential sums from outer loop */ |
243 | velecsum += velec; |
244 | |
245 | fscal = felec; |
246 | |
247 | /* Calculate temporary vectorial force */ |
248 | tx = fscal*dx10; |
249 | ty = fscal*dy10; |
250 | tz = fscal*dz10; |
251 | |
252 | /* Update vectorial force */ |
253 | fix1 += tx; |
254 | fiy1 += ty; |
255 | fiz1 += tz; |
256 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
257 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
258 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
259 | |
260 | } |
261 | |
262 | /************************** |
263 | * CALCULATE INTERACTIONS * |
264 | **************************/ |
265 | |
266 | if (rsq20<rcutoff2) |
267 | { |
268 | |
269 | qq20 = iq2*jq0; |
270 | |
271 | /* REACTION-FIELD ELECTROSTATICS */ |
272 | velec = qq20*(rinv20+krf*rsq20-crf); |
273 | felec = qq20*(rinv20*rinvsq20-krf2); |
274 | |
275 | /* Update potential sums from outer loop */ |
276 | velecsum += velec; |
277 | |
278 | fscal = felec; |
279 | |
280 | /* Calculate temporary vectorial force */ |
281 | tx = fscal*dx20; |
282 | ty = fscal*dy20; |
283 | tz = fscal*dz20; |
284 | |
285 | /* Update vectorial force */ |
286 | fix2 += tx; |
287 | fiy2 += ty; |
288 | fiz2 += tz; |
289 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
290 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
291 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
292 | |
293 | } |
294 | |
295 | /* Inner loop uses 96 flops */ |
296 | } |
297 | /* End of innermost loop */ |
298 | |
299 | tx = ty = tz = 0; |
300 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
301 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
302 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
303 | tx += fix0; |
304 | ty += fiy0; |
305 | tz += fiz0; |
306 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
307 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
308 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
309 | tx += fix1; |
310 | ty += fiy1; |
311 | tz += fiz1; |
312 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
313 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
314 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
315 | tx += fix2; |
316 | ty += fiy2; |
317 | tz += fiz2; |
318 | fshift[i_shift_offset+XX0] += tx; |
319 | fshift[i_shift_offset+YY1] += ty; |
320 | fshift[i_shift_offset+ZZ2] += tz; |
321 | |
322 | ggid = gid[iidx]; |
323 | /* Update potential energies */ |
324 | kernel_data->energygrp_elec[ggid] += velecsum; |
325 | |
326 | /* Increment number of inner iterations */ |
327 | inneriter += j_index_end - j_index_start; |
328 | |
329 | /* Outer loop uses 31 flops */ |
330 | } |
331 | |
332 | /* Increment number of outer iterations */ |
333 | outeriter += nri; |
334 | |
335 | /* Update outer/inner flops */ |
336 | |
337 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*31 + inneriter *96; |
338 | } |
339 | /* |
340 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_c |
341 | * Electrostatics interaction: ReactionField |
342 | * VdW interaction: None |
343 | * Geometry: Water3-Particle |
344 | * Calculate force/pot: Force |
345 | */ |
346 | void |
347 | nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_c |
348 | (t_nblist * gmx_restrict__restrict nlist, |
349 | rvec * gmx_restrict__restrict xx, |
350 | rvec * gmx_restrict__restrict ff, |
351 | t_forcerec * gmx_restrict__restrict fr, |
352 | t_mdatoms * gmx_restrict__restrict mdatoms, |
353 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
354 | t_nrnb * gmx_restrict__restrict nrnb) |
355 | { |
356 | int i_shift_offset,i_coord_offset,j_coord_offset; |
357 | int j_index_start,j_index_end; |
358 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
359 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
360 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
361 | real *shiftvec,*fshift,*x,*f; |
362 | int vdwioffset0; |
363 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
364 | int vdwioffset1; |
365 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
366 | int vdwioffset2; |
367 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
368 | int vdwjidx0; |
369 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
370 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
371 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
372 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
373 | real velec,felec,velecsum,facel,crf,krf,krf2; |
374 | real *charge; |
375 | |
376 | x = xx[0]; |
377 | f = ff[0]; |
378 | |
379 | nri = nlist->nri; |
380 | iinr = nlist->iinr; |
381 | jindex = nlist->jindex; |
382 | jjnr = nlist->jjnr; |
383 | shiftidx = nlist->shift; |
384 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
385 | shiftvec = fr->shift_vec[0]; |
386 | fshift = fr->fshift[0]; |
387 | facel = fr->epsfac; |
388 | charge = mdatoms->chargeA; |
389 | krf = fr->ic->k_rf; |
390 | krf2 = krf*2.0; |
391 | crf = fr->ic->c_rf; |
392 | |
393 | /* Setup water-specific parameters */ |
394 | inr = nlist->iinr[0]; |
395 | iq0 = facel*charge[inr+0]; |
396 | iq1 = facel*charge[inr+1]; |
397 | iq2 = facel*charge[inr+2]; |
398 | |
399 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
400 | rcutoff = fr->rcoulomb; |
401 | rcutoff2 = rcutoff*rcutoff; |
402 | |
403 | outeriter = 0; |
404 | inneriter = 0; |
405 | |
406 | /* Start outer loop over neighborlists */ |
407 | for(iidx=0; iidx<nri; iidx++) |
408 | { |
409 | /* Load shift vector for this list */ |
410 | i_shift_offset = DIM3*shiftidx[iidx]; |
411 | shX = shiftvec[i_shift_offset+XX0]; |
412 | shY = shiftvec[i_shift_offset+YY1]; |
413 | shZ = shiftvec[i_shift_offset+ZZ2]; |
414 | |
415 | /* Load limits for loop over neighbors */ |
416 | j_index_start = jindex[iidx]; |
417 | j_index_end = jindex[iidx+1]; |
418 | |
419 | /* Get outer coordinate index */ |
420 | inr = iinr[iidx]; |
421 | i_coord_offset = DIM3*inr; |
422 | |
423 | /* Load i particle coords and add shift vector */ |
424 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
425 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
426 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
427 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
428 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
429 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
430 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
431 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
432 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
433 | |
434 | fix0 = 0.0; |
435 | fiy0 = 0.0; |
436 | fiz0 = 0.0; |
437 | fix1 = 0.0; |
438 | fiy1 = 0.0; |
439 | fiz1 = 0.0; |
440 | fix2 = 0.0; |
441 | fiy2 = 0.0; |
442 | fiz2 = 0.0; |
443 | |
444 | /* Start inner kernel loop */ |
445 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
446 | { |
447 | /* Get j neighbor index, and coordinate index */ |
448 | jnr = jjnr[jidx]; |
449 | j_coord_offset = DIM3*jnr; |
450 | |
451 | /* load j atom coordinates */ |
452 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
453 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
454 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
455 | |
456 | /* Calculate displacement vector */ |
457 | dx00 = ix0 - jx0; |
458 | dy00 = iy0 - jy0; |
459 | dz00 = iz0 - jz0; |
460 | dx10 = ix1 - jx0; |
461 | dy10 = iy1 - jy0; |
462 | dz10 = iz1 - jz0; |
463 | dx20 = ix2 - jx0; |
464 | dy20 = iy2 - jy0; |
465 | dz20 = iz2 - jz0; |
466 | |
467 | /* Calculate squared distance and things based on it */ |
468 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
469 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
470 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
471 | |
472 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
473 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
474 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
475 | |
476 | rinvsq00 = rinv00*rinv00; |
477 | rinvsq10 = rinv10*rinv10; |
478 | rinvsq20 = rinv20*rinv20; |
479 | |
480 | /* Load parameters for j particles */ |
481 | jq0 = charge[jnr+0]; |
482 | |
483 | /************************** |
484 | * CALCULATE INTERACTIONS * |
485 | **************************/ |
486 | |
487 | if (rsq00<rcutoff2) |
488 | { |
489 | |
490 | qq00 = iq0*jq0; |
491 | |
492 | /* REACTION-FIELD ELECTROSTATICS */ |
493 | felec = qq00*(rinv00*rinvsq00-krf2); |
494 | |
495 | fscal = felec; |
496 | |
497 | /* Calculate temporary vectorial force */ |
498 | tx = fscal*dx00; |
499 | ty = fscal*dy00; |
500 | tz = fscal*dz00; |
501 | |
502 | /* Update vectorial force */ |
503 | fix0 += tx; |
504 | fiy0 += ty; |
505 | fiz0 += tz; |
506 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
507 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
508 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
509 | |
510 | } |
511 | |
512 | /************************** |
513 | * CALCULATE INTERACTIONS * |
514 | **************************/ |
515 | |
516 | if (rsq10<rcutoff2) |
517 | { |
518 | |
519 | qq10 = iq1*jq0; |
520 | |
521 | /* REACTION-FIELD ELECTROSTATICS */ |
522 | felec = qq10*(rinv10*rinvsq10-krf2); |
523 | |
524 | fscal = felec; |
525 | |
526 | /* Calculate temporary vectorial force */ |
527 | tx = fscal*dx10; |
528 | ty = fscal*dy10; |
529 | tz = fscal*dz10; |
530 | |
531 | /* Update vectorial force */ |
532 | fix1 += tx; |
533 | fiy1 += ty; |
534 | fiz1 += tz; |
535 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
536 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
537 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
538 | |
539 | } |
540 | |
541 | /************************** |
542 | * CALCULATE INTERACTIONS * |
543 | **************************/ |
544 | |
545 | if (rsq20<rcutoff2) |
546 | { |
547 | |
548 | qq20 = iq2*jq0; |
549 | |
550 | /* REACTION-FIELD ELECTROSTATICS */ |
551 | felec = qq20*(rinv20*rinvsq20-krf2); |
552 | |
553 | fscal = felec; |
554 | |
555 | /* Calculate temporary vectorial force */ |
556 | tx = fscal*dx20; |
557 | ty = fscal*dy20; |
558 | tz = fscal*dz20; |
559 | |
560 | /* Update vectorial force */ |
561 | fix2 += tx; |
562 | fiy2 += ty; |
563 | fiz2 += tz; |
564 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
565 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
566 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
567 | |
568 | } |
569 | |
570 | /* Inner loop uses 81 flops */ |
571 | } |
572 | /* End of innermost loop */ |
573 | |
574 | tx = ty = tz = 0; |
575 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
576 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
577 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
578 | tx += fix0; |
579 | ty += fiy0; |
580 | tz += fiz0; |
581 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
582 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
583 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
584 | tx += fix1; |
585 | ty += fiy1; |
586 | tz += fiz1; |
587 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
588 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
589 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
590 | tx += fix2; |
591 | ty += fiy2; |
592 | tz += fiz2; |
593 | fshift[i_shift_offset+XX0] += tx; |
594 | fshift[i_shift_offset+YY1] += ty; |
595 | fshift[i_shift_offset+ZZ2] += tz; |
596 | |
597 | /* Increment number of inner iterations */ |
598 | inneriter += j_index_end - j_index_start; |
599 | |
600 | /* Outer loop uses 30 flops */ |
601 | } |
602 | |
603 | /* Increment number of outer iterations */ |
604 | outeriter += nri; |
605 | |
606 | /* Update outer/inner flops */ |
607 | |
608 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*30 + inneriter *81; |
609 | } |