File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW3W3_c.c |
Location: | line 643, 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 |
17 | * Lesser General Public License for more details. |
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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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. |
31 | * |
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_GeomW3W3_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: None |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwNone_GeomW3W3_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 | int vdwjidx1; |
81 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
82 | int vdwjidx2; |
83 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
84 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
85 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
86 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
87 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
88 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
89 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
90 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
91 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
92 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
93 | real velec,felec,velecsum,facel,crf,krf,krf2; |
94 | real *charge; |
95 | |
96 | x = xx[0]; |
97 | f = ff[0]; |
98 | |
99 | nri = nlist->nri; |
100 | iinr = nlist->iinr; |
101 | jindex = nlist->jindex; |
102 | jjnr = nlist->jjnr; |
103 | shiftidx = nlist->shift; |
104 | gid = nlist->gid; |
105 | shiftvec = fr->shift_vec[0]; |
106 | fshift = fr->fshift[0]; |
107 | facel = fr->epsfac; |
108 | charge = mdatoms->chargeA; |
109 | krf = fr->ic->k_rf; |
110 | krf2 = krf*2.0; |
111 | crf = fr->ic->c_rf; |
112 | |
113 | /* Setup water-specific parameters */ |
114 | inr = nlist->iinr[0]; |
115 | iq0 = facel*charge[inr+0]; |
116 | iq1 = facel*charge[inr+1]; |
117 | iq2 = facel*charge[inr+2]; |
118 | |
119 | jq0 = charge[inr+0]; |
120 | jq1 = charge[inr+1]; |
121 | jq2 = charge[inr+2]; |
122 | qq00 = iq0*jq0; |
123 | qq01 = iq0*jq1; |
124 | qq02 = iq0*jq2; |
125 | qq10 = iq1*jq0; |
126 | qq11 = iq1*jq1; |
127 | qq12 = iq1*jq2; |
128 | qq20 = iq2*jq0; |
129 | qq21 = iq2*jq1; |
130 | qq22 = iq2*jq2; |
131 | |
132 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
133 | rcutoff = fr->rcoulomb; |
134 | rcutoff2 = rcutoff*rcutoff; |
135 | |
136 | outeriter = 0; |
137 | inneriter = 0; |
138 | |
139 | /* Start outer loop over neighborlists */ |
140 | for(iidx=0; iidx<nri; iidx++) |
141 | { |
142 | /* Load shift vector for this list */ |
143 | i_shift_offset = DIM3*shiftidx[iidx]; |
144 | shX = shiftvec[i_shift_offset+XX0]; |
145 | shY = shiftvec[i_shift_offset+YY1]; |
146 | shZ = shiftvec[i_shift_offset+ZZ2]; |
147 | |
148 | /* Load limits for loop over neighbors */ |
149 | j_index_start = jindex[iidx]; |
150 | j_index_end = jindex[iidx+1]; |
151 | |
152 | /* Get outer coordinate index */ |
153 | inr = iinr[iidx]; |
154 | i_coord_offset = DIM3*inr; |
155 | |
156 | /* Load i particle coords and add shift vector */ |
157 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
158 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
159 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
160 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
161 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
162 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
163 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
164 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
165 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
166 | |
167 | fix0 = 0.0; |
168 | fiy0 = 0.0; |
169 | fiz0 = 0.0; |
170 | fix1 = 0.0; |
171 | fiy1 = 0.0; |
172 | fiz1 = 0.0; |
173 | fix2 = 0.0; |
174 | fiy2 = 0.0; |
175 | fiz2 = 0.0; |
176 | |
177 | /* Reset potential sums */ |
178 | velecsum = 0.0; |
179 | |
180 | /* Start inner kernel loop */ |
181 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
182 | { |
183 | /* Get j neighbor index, and coordinate index */ |
184 | jnr = jjnr[jidx]; |
185 | j_coord_offset = DIM3*jnr; |
186 | |
187 | /* load j atom coordinates */ |
188 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
189 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
190 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
191 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
192 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
193 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
194 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
195 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
196 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
197 | |
198 | /* Calculate displacement vector */ |
199 | dx00 = ix0 - jx0; |
200 | dy00 = iy0 - jy0; |
201 | dz00 = iz0 - jz0; |
202 | dx01 = ix0 - jx1; |
203 | dy01 = iy0 - jy1; |
204 | dz01 = iz0 - jz1; |
205 | dx02 = ix0 - jx2; |
206 | dy02 = iy0 - jy2; |
207 | dz02 = iz0 - jz2; |
208 | dx10 = ix1 - jx0; |
209 | dy10 = iy1 - jy0; |
210 | dz10 = iz1 - jz0; |
211 | dx11 = ix1 - jx1; |
212 | dy11 = iy1 - jy1; |
213 | dz11 = iz1 - jz1; |
214 | dx12 = ix1 - jx2; |
215 | dy12 = iy1 - jy2; |
216 | dz12 = iz1 - jz2; |
217 | dx20 = ix2 - jx0; |
218 | dy20 = iy2 - jy0; |
219 | dz20 = iz2 - jz0; |
220 | dx21 = ix2 - jx1; |
221 | dy21 = iy2 - jy1; |
222 | dz21 = iz2 - jz1; |
223 | dx22 = ix2 - jx2; |
224 | dy22 = iy2 - jy2; |
225 | dz22 = iz2 - jz2; |
226 | |
227 | /* Calculate squared distance and things based on it */ |
228 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
229 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
230 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
231 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
232 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
233 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
234 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
235 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
236 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
237 | |
238 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
239 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
240 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
241 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
242 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
243 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
244 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
245 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
246 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
247 | |
248 | rinvsq00 = rinv00*rinv00; |
249 | rinvsq01 = rinv01*rinv01; |
250 | rinvsq02 = rinv02*rinv02; |
251 | rinvsq10 = rinv10*rinv10; |
252 | rinvsq11 = rinv11*rinv11; |
253 | rinvsq12 = rinv12*rinv12; |
254 | rinvsq20 = rinv20*rinv20; |
255 | rinvsq21 = rinv21*rinv21; |
256 | rinvsq22 = rinv22*rinv22; |
257 | |
258 | /************************** |
259 | * CALCULATE INTERACTIONS * |
260 | **************************/ |
261 | |
262 | if (rsq00<rcutoff2) |
263 | { |
264 | |
265 | /* REACTION-FIELD ELECTROSTATICS */ |
266 | velec = qq00*(rinv00+krf*rsq00-crf); |
267 | felec = qq00*(rinv00*rinvsq00-krf2); |
268 | |
269 | /* Update potential sums from outer loop */ |
270 | velecsum += velec; |
271 | |
272 | fscal = felec; |
273 | |
274 | /* Calculate temporary vectorial force */ |
275 | tx = fscal*dx00; |
276 | ty = fscal*dy00; |
277 | tz = fscal*dz00; |
278 | |
279 | /* Update vectorial force */ |
280 | fix0 += tx; |
281 | fiy0 += ty; |
282 | fiz0 += tz; |
283 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
284 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
285 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
286 | |
287 | } |
288 | |
289 | /************************** |
290 | * CALCULATE INTERACTIONS * |
291 | **************************/ |
292 | |
293 | if (rsq01<rcutoff2) |
294 | { |
295 | |
296 | /* REACTION-FIELD ELECTROSTATICS */ |
297 | velec = qq01*(rinv01+krf*rsq01-crf); |
298 | felec = qq01*(rinv01*rinvsq01-krf2); |
299 | |
300 | /* Update potential sums from outer loop */ |
301 | velecsum += velec; |
302 | |
303 | fscal = felec; |
304 | |
305 | /* Calculate temporary vectorial force */ |
306 | tx = fscal*dx01; |
307 | ty = fscal*dy01; |
308 | tz = fscal*dz01; |
309 | |
310 | /* Update vectorial force */ |
311 | fix0 += tx; |
312 | fiy0 += ty; |
313 | fiz0 += tz; |
314 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
315 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
316 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
317 | |
318 | } |
319 | |
320 | /************************** |
321 | * CALCULATE INTERACTIONS * |
322 | **************************/ |
323 | |
324 | if (rsq02<rcutoff2) |
325 | { |
326 | |
327 | /* REACTION-FIELD ELECTROSTATICS */ |
328 | velec = qq02*(rinv02+krf*rsq02-crf); |
329 | felec = qq02*(rinv02*rinvsq02-krf2); |
330 | |
331 | /* Update potential sums from outer loop */ |
332 | velecsum += velec; |
333 | |
334 | fscal = felec; |
335 | |
336 | /* Calculate temporary vectorial force */ |
337 | tx = fscal*dx02; |
338 | ty = fscal*dy02; |
339 | tz = fscal*dz02; |
340 | |
341 | /* Update vectorial force */ |
342 | fix0 += tx; |
343 | fiy0 += ty; |
344 | fiz0 += tz; |
345 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
346 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
347 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
348 | |
349 | } |
350 | |
351 | /************************** |
352 | * CALCULATE INTERACTIONS * |
353 | **************************/ |
354 | |
355 | if (rsq10<rcutoff2) |
356 | { |
357 | |
358 | /* REACTION-FIELD ELECTROSTATICS */ |
359 | velec = qq10*(rinv10+krf*rsq10-crf); |
360 | felec = qq10*(rinv10*rinvsq10-krf2); |
361 | |
362 | /* Update potential sums from outer loop */ |
363 | velecsum += velec; |
364 | |
365 | fscal = felec; |
366 | |
367 | /* Calculate temporary vectorial force */ |
368 | tx = fscal*dx10; |
369 | ty = fscal*dy10; |
370 | tz = fscal*dz10; |
371 | |
372 | /* Update vectorial force */ |
373 | fix1 += tx; |
374 | fiy1 += ty; |
375 | fiz1 += tz; |
376 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
377 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
378 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
379 | |
380 | } |
381 | |
382 | /************************** |
383 | * CALCULATE INTERACTIONS * |
384 | **************************/ |
385 | |
386 | if (rsq11<rcutoff2) |
387 | { |
388 | |
389 | /* REACTION-FIELD ELECTROSTATICS */ |
390 | velec = qq11*(rinv11+krf*rsq11-crf); |
391 | felec = qq11*(rinv11*rinvsq11-krf2); |
392 | |
393 | /* Update potential sums from outer loop */ |
394 | velecsum += velec; |
395 | |
396 | fscal = felec; |
397 | |
398 | /* Calculate temporary vectorial force */ |
399 | tx = fscal*dx11; |
400 | ty = fscal*dy11; |
401 | tz = fscal*dz11; |
402 | |
403 | /* Update vectorial force */ |
404 | fix1 += tx; |
405 | fiy1 += ty; |
406 | fiz1 += tz; |
407 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
408 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
409 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
410 | |
411 | } |
412 | |
413 | /************************** |
414 | * CALCULATE INTERACTIONS * |
415 | **************************/ |
416 | |
417 | if (rsq12<rcutoff2) |
418 | { |
419 | |
420 | /* REACTION-FIELD ELECTROSTATICS */ |
421 | velec = qq12*(rinv12+krf*rsq12-crf); |
422 | felec = qq12*(rinv12*rinvsq12-krf2); |
423 | |
424 | /* Update potential sums from outer loop */ |
425 | velecsum += velec; |
426 | |
427 | fscal = felec; |
428 | |
429 | /* Calculate temporary vectorial force */ |
430 | tx = fscal*dx12; |
431 | ty = fscal*dy12; |
432 | tz = fscal*dz12; |
433 | |
434 | /* Update vectorial force */ |
435 | fix1 += tx; |
436 | fiy1 += ty; |
437 | fiz1 += tz; |
438 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
439 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
440 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
441 | |
442 | } |
443 | |
444 | /************************** |
445 | * CALCULATE INTERACTIONS * |
446 | **************************/ |
447 | |
448 | if (rsq20<rcutoff2) |
449 | { |
450 | |
451 | /* REACTION-FIELD ELECTROSTATICS */ |
452 | velec = qq20*(rinv20+krf*rsq20-crf); |
453 | felec = qq20*(rinv20*rinvsq20-krf2); |
454 | |
455 | /* Update potential sums from outer loop */ |
456 | velecsum += velec; |
457 | |
458 | fscal = felec; |
459 | |
460 | /* Calculate temporary vectorial force */ |
461 | tx = fscal*dx20; |
462 | ty = fscal*dy20; |
463 | tz = fscal*dz20; |
464 | |
465 | /* Update vectorial force */ |
466 | fix2 += tx; |
467 | fiy2 += ty; |
468 | fiz2 += tz; |
469 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
470 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
471 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
472 | |
473 | } |
474 | |
475 | /************************** |
476 | * CALCULATE INTERACTIONS * |
477 | **************************/ |
478 | |
479 | if (rsq21<rcutoff2) |
480 | { |
481 | |
482 | /* REACTION-FIELD ELECTROSTATICS */ |
483 | velec = qq21*(rinv21+krf*rsq21-crf); |
484 | felec = qq21*(rinv21*rinvsq21-krf2); |
485 | |
486 | /* Update potential sums from outer loop */ |
487 | velecsum += velec; |
488 | |
489 | fscal = felec; |
490 | |
491 | /* Calculate temporary vectorial force */ |
492 | tx = fscal*dx21; |
493 | ty = fscal*dy21; |
494 | tz = fscal*dz21; |
495 | |
496 | /* Update vectorial force */ |
497 | fix2 += tx; |
498 | fiy2 += ty; |
499 | fiz2 += tz; |
500 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
501 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
502 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
503 | |
504 | } |
505 | |
506 | /************************** |
507 | * CALCULATE INTERACTIONS * |
508 | **************************/ |
509 | |
510 | if (rsq22<rcutoff2) |
511 | { |
512 | |
513 | /* REACTION-FIELD ELECTROSTATICS */ |
514 | velec = qq22*(rinv22+krf*rsq22-crf); |
515 | felec = qq22*(rinv22*rinvsq22-krf2); |
516 | |
517 | /* Update potential sums from outer loop */ |
518 | velecsum += velec; |
519 | |
520 | fscal = felec; |
521 | |
522 | /* Calculate temporary vectorial force */ |
523 | tx = fscal*dx22; |
524 | ty = fscal*dy22; |
525 | tz = fscal*dz22; |
526 | |
527 | /* Update vectorial force */ |
528 | fix2 += tx; |
529 | fiy2 += ty; |
530 | fiz2 += tz; |
531 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
532 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
533 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
534 | |
535 | } |
536 | |
537 | /* Inner loop uses 279 flops */ |
538 | } |
539 | /* End of innermost loop */ |
540 | |
541 | tx = ty = tz = 0; |
542 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
543 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
544 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
545 | tx += fix0; |
546 | ty += fiy0; |
547 | tz += fiz0; |
548 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
549 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
550 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
551 | tx += fix1; |
552 | ty += fiy1; |
553 | tz += fiz1; |
554 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
555 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
556 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
557 | tx += fix2; |
558 | ty += fiy2; |
559 | tz += fiz2; |
560 | fshift[i_shift_offset+XX0] += tx; |
561 | fshift[i_shift_offset+YY1] += ty; |
562 | fshift[i_shift_offset+ZZ2] += tz; |
563 | |
564 | ggid = gid[iidx]; |
565 | /* Update potential energies */ |
566 | kernel_data->energygrp_elec[ggid] += velecsum; |
567 | |
568 | /* Increment number of inner iterations */ |
569 | inneriter += j_index_end - j_index_start; |
570 | |
571 | /* Outer loop uses 31 flops */ |
572 | } |
573 | |
574 | /* Increment number of outer iterations */ |
575 | outeriter += nri; |
576 | |
577 | /* Update outer/inner flops */ |
578 | |
579 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*279)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*31 + inneriter *279; |
580 | } |
581 | /* |
582 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_c |
583 | * Electrostatics interaction: ReactionField |
584 | * VdW interaction: None |
585 | * Geometry: Water3-Water3 |
586 | * Calculate force/pot: Force |
587 | */ |
588 | void |
589 | nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_c |
590 | (t_nblist * gmx_restrict__restrict nlist, |
591 | rvec * gmx_restrict__restrict xx, |
592 | rvec * gmx_restrict__restrict ff, |
593 | t_forcerec * gmx_restrict__restrict fr, |
594 | t_mdatoms * gmx_restrict__restrict mdatoms, |
595 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
596 | t_nrnb * gmx_restrict__restrict nrnb) |
597 | { |
598 | int i_shift_offset,i_coord_offset,j_coord_offset; |
599 | int j_index_start,j_index_end; |
600 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
601 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
602 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
603 | real *shiftvec,*fshift,*x,*f; |
604 | int vdwioffset0; |
605 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
606 | int vdwioffset1; |
607 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
608 | int vdwioffset2; |
609 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
610 | int vdwjidx0; |
611 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
612 | int vdwjidx1; |
613 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
614 | int vdwjidx2; |
615 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
616 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
617 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
618 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
619 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
620 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
621 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
622 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
623 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
624 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
625 | real velec,felec,velecsum,facel,crf,krf,krf2; |
626 | real *charge; |
627 | |
628 | x = xx[0]; |
629 | f = ff[0]; |
630 | |
631 | nri = nlist->nri; |
632 | iinr = nlist->iinr; |
633 | jindex = nlist->jindex; |
634 | jjnr = nlist->jjnr; |
635 | shiftidx = nlist->shift; |
636 | gid = nlist->gid; |
637 | shiftvec = fr->shift_vec[0]; |
638 | fshift = fr->fshift[0]; |
639 | facel = fr->epsfac; |
640 | charge = mdatoms->chargeA; |
641 | krf = fr->ic->k_rf; |
642 | krf2 = krf*2.0; |
643 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
644 | |
645 | /* Setup water-specific parameters */ |
646 | inr = nlist->iinr[0]; |
647 | iq0 = facel*charge[inr+0]; |
648 | iq1 = facel*charge[inr+1]; |
649 | iq2 = facel*charge[inr+2]; |
650 | |
651 | jq0 = charge[inr+0]; |
652 | jq1 = charge[inr+1]; |
653 | jq2 = charge[inr+2]; |
654 | qq00 = iq0*jq0; |
655 | qq01 = iq0*jq1; |
656 | qq02 = iq0*jq2; |
657 | qq10 = iq1*jq0; |
658 | qq11 = iq1*jq1; |
659 | qq12 = iq1*jq2; |
660 | qq20 = iq2*jq0; |
661 | qq21 = iq2*jq1; |
662 | qq22 = iq2*jq2; |
663 | |
664 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
665 | rcutoff = fr->rcoulomb; |
666 | rcutoff2 = rcutoff*rcutoff; |
667 | |
668 | outeriter = 0; |
669 | inneriter = 0; |
670 | |
671 | /* Start outer loop over neighborlists */ |
672 | for(iidx=0; iidx<nri; iidx++) |
673 | { |
674 | /* Load shift vector for this list */ |
675 | i_shift_offset = DIM3*shiftidx[iidx]; |
676 | shX = shiftvec[i_shift_offset+XX0]; |
677 | shY = shiftvec[i_shift_offset+YY1]; |
678 | shZ = shiftvec[i_shift_offset+ZZ2]; |
679 | |
680 | /* Load limits for loop over neighbors */ |
681 | j_index_start = jindex[iidx]; |
682 | j_index_end = jindex[iidx+1]; |
683 | |
684 | /* Get outer coordinate index */ |
685 | inr = iinr[iidx]; |
686 | i_coord_offset = DIM3*inr; |
687 | |
688 | /* Load i particle coords and add shift vector */ |
689 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
690 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
691 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
692 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
693 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
694 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
695 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
696 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
697 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
698 | |
699 | fix0 = 0.0; |
700 | fiy0 = 0.0; |
701 | fiz0 = 0.0; |
702 | fix1 = 0.0; |
703 | fiy1 = 0.0; |
704 | fiz1 = 0.0; |
705 | fix2 = 0.0; |
706 | fiy2 = 0.0; |
707 | fiz2 = 0.0; |
708 | |
709 | /* Start inner kernel loop */ |
710 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
711 | { |
712 | /* Get j neighbor index, and coordinate index */ |
713 | jnr = jjnr[jidx]; |
714 | j_coord_offset = DIM3*jnr; |
715 | |
716 | /* load j atom coordinates */ |
717 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
718 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
719 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
720 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
721 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
722 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
723 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
724 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
725 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
726 | |
727 | /* Calculate displacement vector */ |
728 | dx00 = ix0 - jx0; |
729 | dy00 = iy0 - jy0; |
730 | dz00 = iz0 - jz0; |
731 | dx01 = ix0 - jx1; |
732 | dy01 = iy0 - jy1; |
733 | dz01 = iz0 - jz1; |
734 | dx02 = ix0 - jx2; |
735 | dy02 = iy0 - jy2; |
736 | dz02 = iz0 - jz2; |
737 | dx10 = ix1 - jx0; |
738 | dy10 = iy1 - jy0; |
739 | dz10 = iz1 - jz0; |
740 | dx11 = ix1 - jx1; |
741 | dy11 = iy1 - jy1; |
742 | dz11 = iz1 - jz1; |
743 | dx12 = ix1 - jx2; |
744 | dy12 = iy1 - jy2; |
745 | dz12 = iz1 - jz2; |
746 | dx20 = ix2 - jx0; |
747 | dy20 = iy2 - jy0; |
748 | dz20 = iz2 - jz0; |
749 | dx21 = ix2 - jx1; |
750 | dy21 = iy2 - jy1; |
751 | dz21 = iz2 - jz1; |
752 | dx22 = ix2 - jx2; |
753 | dy22 = iy2 - jy2; |
754 | dz22 = iz2 - jz2; |
755 | |
756 | /* Calculate squared distance and things based on it */ |
757 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
758 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
759 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
760 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
761 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
762 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
763 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
764 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
765 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
766 | |
767 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
768 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
769 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
770 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
771 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
772 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
773 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
774 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
775 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
776 | |
777 | rinvsq00 = rinv00*rinv00; |
778 | rinvsq01 = rinv01*rinv01; |
779 | rinvsq02 = rinv02*rinv02; |
780 | rinvsq10 = rinv10*rinv10; |
781 | rinvsq11 = rinv11*rinv11; |
782 | rinvsq12 = rinv12*rinv12; |
783 | rinvsq20 = rinv20*rinv20; |
784 | rinvsq21 = rinv21*rinv21; |
785 | rinvsq22 = rinv22*rinv22; |
786 | |
787 | /************************** |
788 | * CALCULATE INTERACTIONS * |
789 | **************************/ |
790 | |
791 | if (rsq00<rcutoff2) |
792 | { |
793 | |
794 | /* REACTION-FIELD ELECTROSTATICS */ |
795 | felec = qq00*(rinv00*rinvsq00-krf2); |
796 | |
797 | fscal = felec; |
798 | |
799 | /* Calculate temporary vectorial force */ |
800 | tx = fscal*dx00; |
801 | ty = fscal*dy00; |
802 | tz = fscal*dz00; |
803 | |
804 | /* Update vectorial force */ |
805 | fix0 += tx; |
806 | fiy0 += ty; |
807 | fiz0 += tz; |
808 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
809 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
810 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
811 | |
812 | } |
813 | |
814 | /************************** |
815 | * CALCULATE INTERACTIONS * |
816 | **************************/ |
817 | |
818 | if (rsq01<rcutoff2) |
819 | { |
820 | |
821 | /* REACTION-FIELD ELECTROSTATICS */ |
822 | felec = qq01*(rinv01*rinvsq01-krf2); |
823 | |
824 | fscal = felec; |
825 | |
826 | /* Calculate temporary vectorial force */ |
827 | tx = fscal*dx01; |
828 | ty = fscal*dy01; |
829 | tz = fscal*dz01; |
830 | |
831 | /* Update vectorial force */ |
832 | fix0 += tx; |
833 | fiy0 += ty; |
834 | fiz0 += tz; |
835 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
836 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
837 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
838 | |
839 | } |
840 | |
841 | /************************** |
842 | * CALCULATE INTERACTIONS * |
843 | **************************/ |
844 | |
845 | if (rsq02<rcutoff2) |
846 | { |
847 | |
848 | /* REACTION-FIELD ELECTROSTATICS */ |
849 | felec = qq02*(rinv02*rinvsq02-krf2); |
850 | |
851 | fscal = felec; |
852 | |
853 | /* Calculate temporary vectorial force */ |
854 | tx = fscal*dx02; |
855 | ty = fscal*dy02; |
856 | tz = fscal*dz02; |
857 | |
858 | /* Update vectorial force */ |
859 | fix0 += tx; |
860 | fiy0 += ty; |
861 | fiz0 += tz; |
862 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
863 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
864 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
865 | |
866 | } |
867 | |
868 | /************************** |
869 | * CALCULATE INTERACTIONS * |
870 | **************************/ |
871 | |
872 | if (rsq10<rcutoff2) |
873 | { |
874 | |
875 | /* REACTION-FIELD ELECTROSTATICS */ |
876 | felec = qq10*(rinv10*rinvsq10-krf2); |
877 | |
878 | fscal = felec; |
879 | |
880 | /* Calculate temporary vectorial force */ |
881 | tx = fscal*dx10; |
882 | ty = fscal*dy10; |
883 | tz = fscal*dz10; |
884 | |
885 | /* Update vectorial force */ |
886 | fix1 += tx; |
887 | fiy1 += ty; |
888 | fiz1 += tz; |
889 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
890 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
891 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
892 | |
893 | } |
894 | |
895 | /************************** |
896 | * CALCULATE INTERACTIONS * |
897 | **************************/ |
898 | |
899 | if (rsq11<rcutoff2) |
900 | { |
901 | |
902 | /* REACTION-FIELD ELECTROSTATICS */ |
903 | felec = qq11*(rinv11*rinvsq11-krf2); |
904 | |
905 | fscal = felec; |
906 | |
907 | /* Calculate temporary vectorial force */ |
908 | tx = fscal*dx11; |
909 | ty = fscal*dy11; |
910 | tz = fscal*dz11; |
911 | |
912 | /* Update vectorial force */ |
913 | fix1 += tx; |
914 | fiy1 += ty; |
915 | fiz1 += tz; |
916 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
917 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
918 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
919 | |
920 | } |
921 | |
922 | /************************** |
923 | * CALCULATE INTERACTIONS * |
924 | **************************/ |
925 | |
926 | if (rsq12<rcutoff2) |
927 | { |
928 | |
929 | /* REACTION-FIELD ELECTROSTATICS */ |
930 | felec = qq12*(rinv12*rinvsq12-krf2); |
931 | |
932 | fscal = felec; |
933 | |
934 | /* Calculate temporary vectorial force */ |
935 | tx = fscal*dx12; |
936 | ty = fscal*dy12; |
937 | tz = fscal*dz12; |
938 | |
939 | /* Update vectorial force */ |
940 | fix1 += tx; |
941 | fiy1 += ty; |
942 | fiz1 += tz; |
943 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
944 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
945 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
946 | |
947 | } |
948 | |
949 | /************************** |
950 | * CALCULATE INTERACTIONS * |
951 | **************************/ |
952 | |
953 | if (rsq20<rcutoff2) |
954 | { |
955 | |
956 | /* REACTION-FIELD ELECTROSTATICS */ |
957 | felec = qq20*(rinv20*rinvsq20-krf2); |
958 | |
959 | fscal = felec; |
960 | |
961 | /* Calculate temporary vectorial force */ |
962 | tx = fscal*dx20; |
963 | ty = fscal*dy20; |
964 | tz = fscal*dz20; |
965 | |
966 | /* Update vectorial force */ |
967 | fix2 += tx; |
968 | fiy2 += ty; |
969 | fiz2 += tz; |
970 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
971 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
972 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
973 | |
974 | } |
975 | |
976 | /************************** |
977 | * CALCULATE INTERACTIONS * |
978 | **************************/ |
979 | |
980 | if (rsq21<rcutoff2) |
981 | { |
982 | |
983 | /* REACTION-FIELD ELECTROSTATICS */ |
984 | felec = qq21*(rinv21*rinvsq21-krf2); |
985 | |
986 | fscal = felec; |
987 | |
988 | /* Calculate temporary vectorial force */ |
989 | tx = fscal*dx21; |
990 | ty = fscal*dy21; |
991 | tz = fscal*dz21; |
992 | |
993 | /* Update vectorial force */ |
994 | fix2 += tx; |
995 | fiy2 += ty; |
996 | fiz2 += tz; |
997 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
998 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
999 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1000 | |
1001 | } |
1002 | |
1003 | /************************** |
1004 | * CALCULATE INTERACTIONS * |
1005 | **************************/ |
1006 | |
1007 | if (rsq22<rcutoff2) |
1008 | { |
1009 | |
1010 | /* REACTION-FIELD ELECTROSTATICS */ |
1011 | felec = qq22*(rinv22*rinvsq22-krf2); |
1012 | |
1013 | fscal = felec; |
1014 | |
1015 | /* Calculate temporary vectorial force */ |
1016 | tx = fscal*dx22; |
1017 | ty = fscal*dy22; |
1018 | tz = fscal*dz22; |
1019 | |
1020 | /* Update vectorial force */ |
1021 | fix2 += tx; |
1022 | fiy2 += ty; |
1023 | fiz2 += tz; |
1024 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1025 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1026 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1027 | |
1028 | } |
1029 | |
1030 | /* Inner loop uses 234 flops */ |
1031 | } |
1032 | /* End of innermost loop */ |
1033 | |
1034 | tx = ty = tz = 0; |
1035 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1036 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1037 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1038 | tx += fix0; |
1039 | ty += fiy0; |
1040 | tz += fiz0; |
1041 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1042 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1043 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1044 | tx += fix1; |
1045 | ty += fiy1; |
1046 | tz += fiz1; |
1047 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1048 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1049 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1050 | tx += fix2; |
1051 | ty += fiy2; |
1052 | tz += fiz2; |
1053 | fshift[i_shift_offset+XX0] += tx; |
1054 | fshift[i_shift_offset+YY1] += ty; |
1055 | fshift[i_shift_offset+ZZ2] += tz; |
1056 | |
1057 | /* Increment number of inner iterations */ |
1058 | inneriter += j_index_end - j_index_start; |
1059 | |
1060 | /* Outer loop uses 30 flops */ |
1061 | } |
1062 | |
1063 | /* Increment number of outer iterations */ |
1064 | outeriter += nri; |
1065 | |
1066 | /* Update outer/inner flops */ |
1067 | |
1068 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*30 + inneriter *234; |
1069 | } |