Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomW3P1_c.c
Location:line 391, column 5
Description:Value stored to 'gid' is never read

Annotated Source Code

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,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
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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22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
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27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
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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_ElecCoul_VdwBham_GeomW3P1_VF_c
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: Buckingham
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCoul_VdwBham_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 nvdwtype = fr->ntype;
104 vdwparam = fr->nbfp;
105 vdwtype = mdatoms->typeA;
106
107 /* Setup water-specific parameters */
108 inr = nlist->iinr[0];
109 iq0 = facel*charge[inr+0];
110 iq1 = facel*charge[inr+1];
111 iq2 = facel*charge[inr+2];
112 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
113
114 outeriter = 0;
115 inneriter = 0;
116
117 /* Start outer loop over neighborlists */
118 for(iidx=0; iidx<nri; iidx++)
119 {
120 /* Load shift vector for this list */
121 i_shift_offset = DIM3*shiftidx[iidx];
122 shX = shiftvec[i_shift_offset+XX0];
123 shY = shiftvec[i_shift_offset+YY1];
124 shZ = shiftvec[i_shift_offset+ZZ2];
125
126 /* Load limits for loop over neighbors */
127 j_index_start = jindex[iidx];
128 j_index_end = jindex[iidx+1];
129
130 /* Get outer coordinate index */
131 inr = iinr[iidx];
132 i_coord_offset = DIM3*inr;
133
134 /* Load i particle coords and add shift vector */
135 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
136 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
137 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
138 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
139 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
140 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
141 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
142 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
143 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
144
145 fix0 = 0.0;
146 fiy0 = 0.0;
147 fiz0 = 0.0;
148 fix1 = 0.0;
149 fiy1 = 0.0;
150 fiz1 = 0.0;
151 fix2 = 0.0;
152 fiy2 = 0.0;
153 fiz2 = 0.0;
154
155 /* Reset potential sums */
156 velecsum = 0.0;
157 vvdwsum = 0.0;
158
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end; jidx++)
161 {
162 /* Get j neighbor index, and coordinate index */
163 jnr = jjnr[jidx];
164 j_coord_offset = DIM3*jnr;
165
166 /* load j atom coordinates */
167 jx0 = x[j_coord_offset+DIM3*0+XX0];
168 jy0 = x[j_coord_offset+DIM3*0+YY1];
169 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
170
171 /* Calculate displacement vector */
172 dx00 = ix0 - jx0;
173 dy00 = iy0 - jy0;
174 dz00 = iz0 - jz0;
175 dx10 = ix1 - jx0;
176 dy10 = iy1 - jy0;
177 dz10 = iz1 - jz0;
178 dx20 = ix2 - jx0;
179 dy20 = iy2 - jy0;
180 dz20 = iz2 - jz0;
181
182 /* Calculate squared distance and things based on it */
183 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
184 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
185 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
186
187 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
188 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
189 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
190
191 rinvsq00 = rinv00*rinv00;
192 rinvsq10 = rinv10*rinv10;
193 rinvsq20 = rinv20*rinv20;
194
195 /* Load parameters for j particles */
196 jq0 = charge[jnr+0];
197 vdwjidx0 = 3*vdwtype[jnr+0];
198
199 /**************************
200 * CALCULATE INTERACTIONS *
201 **************************/
202
203 r00 = rsq00*rinv00;
204
205 qq00 = iq0*jq0;
206 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
207 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
208 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
209
210 /* COULOMB ELECTROSTATICS */
211 velec = qq00*rinv00;
212 felec = velec*rinvsq00;
213
214 /* BUCKINGHAM DISPERSION/REPULSION */
215 rinvsix = rinvsq00*rinvsq00*rinvsq00;
216 vvdw6 = c6_00*rinvsix;
217 br = cexp2_00*r00;
218 vvdwexp = cexp1_00*exp(-br);
219 vvdw = vvdwexp - vvdw6*(1.0/6.0);
220 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
221
222 /* Update potential sums from outer loop */
223 velecsum += velec;
224 vvdwsum += vvdw;
225
226 fscal = felec+fvdw;
227
228 /* Calculate temporary vectorial force */
229 tx = fscal*dx00;
230 ty = fscal*dy00;
231 tz = fscal*dz00;
232
233 /* Update vectorial force */
234 fix0 += tx;
235 fiy0 += ty;
236 fiz0 += tz;
237 f[j_coord_offset+DIM3*0+XX0] -= tx;
238 f[j_coord_offset+DIM3*0+YY1] -= ty;
239 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
240
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
244
245 qq10 = iq1*jq0;
246
247 /* COULOMB ELECTROSTATICS */
248 velec = qq10*rinv10;
249 felec = velec*rinvsq10;
250
251 /* Update potential sums from outer loop */
252 velecsum += velec;
253
254 fscal = felec;
255
256 /* Calculate temporary vectorial force */
257 tx = fscal*dx10;
258 ty = fscal*dy10;
259 tz = fscal*dz10;
260
261 /* Update vectorial force */
262 fix1 += tx;
263 fiy1 += ty;
264 fiz1 += tz;
265 f[j_coord_offset+DIM3*0+XX0] -= tx;
266 f[j_coord_offset+DIM3*0+YY1] -= ty;
267 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
268
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
272
273 qq20 = iq2*jq0;
274
275 /* COULOMB ELECTROSTATICS */
276 velec = qq20*rinv20;
277 felec = velec*rinvsq20;
278
279 /* Update potential sums from outer loop */
280 velecsum += velec;
281
282 fscal = felec;
283
284 /* Calculate temporary vectorial force */
285 tx = fscal*dx20;
286 ty = fscal*dy20;
287 tz = fscal*dz20;
288
289 /* Update vectorial force */
290 fix2 += tx;
291 fiy2 += ty;
292 fiz2 += tz;
293 f[j_coord_offset+DIM3*0+XX0] -= tx;
294 f[j_coord_offset+DIM3*0+YY1] -= ty;
295 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
296
297 /* Inner loop uses 123 flops */
298 }
299 /* End of innermost loop */
300
301 tx = ty = tz = 0;
302 f[i_coord_offset+DIM3*0+XX0] += fix0;
303 f[i_coord_offset+DIM3*0+YY1] += fiy0;
304 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
305 tx += fix0;
306 ty += fiy0;
307 tz += fiz0;
308 f[i_coord_offset+DIM3*1+XX0] += fix1;
309 f[i_coord_offset+DIM3*1+YY1] += fiy1;
310 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
311 tx += fix1;
312 ty += fiy1;
313 tz += fiz1;
314 f[i_coord_offset+DIM3*2+XX0] += fix2;
315 f[i_coord_offset+DIM3*2+YY1] += fiy2;
316 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
317 tx += fix2;
318 ty += fiy2;
319 tz += fiz2;
320 fshift[i_shift_offset+XX0] += tx;
321 fshift[i_shift_offset+YY1] += ty;
322 fshift[i_shift_offset+ZZ2] += tz;
323
324 ggid = gid[iidx];
325 /* Update potential energies */
326 kernel_data->energygrp_elec[ggid] += velecsum;
327 kernel_data->energygrp_vdw[ggid] += vvdwsum;
328
329 /* Increment number of inner iterations */
330 inneriter += j_index_end - j_index_start;
331
332 /* Outer loop uses 32 flops */
333 }
334
335 /* Increment number of outer iterations */
336 outeriter += nri;
337
338 /* Update outer/inner flops */
339
340 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*123)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*32 + inneriter
*123;
341}
342/*
343 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomW3P1_F_c
344 * Electrostatics interaction: Coulomb
345 * VdW interaction: Buckingham
346 * Geometry: Water3-Particle
347 * Calculate force/pot: Force
348 */
349void
350nb_kernel_ElecCoul_VdwBham_GeomW3P1_F_c
351 (t_nblist * gmx_restrict__restrict nlist,
352 rvec * gmx_restrict__restrict xx,
353 rvec * gmx_restrict__restrict ff,
354 t_forcerec * gmx_restrict__restrict fr,
355 t_mdatoms * gmx_restrict__restrict mdatoms,
356 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
357 t_nrnb * gmx_restrict__restrict nrnb)
358{
359 int i_shift_offset,i_coord_offset,j_coord_offset;
360 int j_index_start,j_index_end;
361 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
362 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
363 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
364 real *shiftvec,*fshift,*x,*f;
365 int vdwioffset0;
366 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
367 int vdwioffset1;
368 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
369 int vdwioffset2;
370 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
371 int vdwjidx0;
372 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
373 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
374 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
375 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
376 real velec,felec,velecsum,facel,crf,krf,krf2;
377 real *charge;
378 int nvdwtype;
379 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
380 int *vdwtype;
381 real *vdwparam;
382
383 x = xx[0];
384 f = ff[0];
385
386 nri = nlist->nri;
387 iinr = nlist->iinr;
388 jindex = nlist->jindex;
389 jjnr = nlist->jjnr;
390 shiftidx = nlist->shift;
391 gid = nlist->gid;
Value stored to 'gid' is never read
392 shiftvec = fr->shift_vec[0];
393 fshift = fr->fshift[0];
394 facel = fr->epsfac;
395 charge = mdatoms->chargeA;
396 nvdwtype = fr->ntype;
397 vdwparam = fr->nbfp;
398 vdwtype = mdatoms->typeA;
399
400 /* Setup water-specific parameters */
401 inr = nlist->iinr[0];
402 iq0 = facel*charge[inr+0];
403 iq1 = facel*charge[inr+1];
404 iq2 = facel*charge[inr+2];
405 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
406
407 outeriter = 0;
408 inneriter = 0;
409
410 /* Start outer loop over neighborlists */
411 for(iidx=0; iidx<nri; iidx++)
412 {
413 /* Load shift vector for this list */
414 i_shift_offset = DIM3*shiftidx[iidx];
415 shX = shiftvec[i_shift_offset+XX0];
416 shY = shiftvec[i_shift_offset+YY1];
417 shZ = shiftvec[i_shift_offset+ZZ2];
418
419 /* Load limits for loop over neighbors */
420 j_index_start = jindex[iidx];
421 j_index_end = jindex[iidx+1];
422
423 /* Get outer coordinate index */
424 inr = iinr[iidx];
425 i_coord_offset = DIM3*inr;
426
427 /* Load i particle coords and add shift vector */
428 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
429 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
430 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
431 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
432 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
433 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
434 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
435 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
436 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
437
438 fix0 = 0.0;
439 fiy0 = 0.0;
440 fiz0 = 0.0;
441 fix1 = 0.0;
442 fiy1 = 0.0;
443 fiz1 = 0.0;
444 fix2 = 0.0;
445 fiy2 = 0.0;
446 fiz2 = 0.0;
447
448 /* Start inner kernel loop */
449 for(jidx=j_index_start; jidx<j_index_end; jidx++)
450 {
451 /* Get j neighbor index, and coordinate index */
452 jnr = jjnr[jidx];
453 j_coord_offset = DIM3*jnr;
454
455 /* load j atom coordinates */
456 jx0 = x[j_coord_offset+DIM3*0+XX0];
457 jy0 = x[j_coord_offset+DIM3*0+YY1];
458 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
459
460 /* Calculate displacement vector */
461 dx00 = ix0 - jx0;
462 dy00 = iy0 - jy0;
463 dz00 = iz0 - jz0;
464 dx10 = ix1 - jx0;
465 dy10 = iy1 - jy0;
466 dz10 = iz1 - jz0;
467 dx20 = ix2 - jx0;
468 dy20 = iy2 - jy0;
469 dz20 = iz2 - jz0;
470
471 /* Calculate squared distance and things based on it */
472 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
473 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
474 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
475
476 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
477 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
478 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
479
480 rinvsq00 = rinv00*rinv00;
481 rinvsq10 = rinv10*rinv10;
482 rinvsq20 = rinv20*rinv20;
483
484 /* Load parameters for j particles */
485 jq0 = charge[jnr+0];
486 vdwjidx0 = 3*vdwtype[jnr+0];
487
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
491
492 r00 = rsq00*rinv00;
493
494 qq00 = iq0*jq0;
495 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
496 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
497 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
498
499 /* COULOMB ELECTROSTATICS */
500 velec = qq00*rinv00;
501 felec = velec*rinvsq00;
502
503 /* BUCKINGHAM DISPERSION/REPULSION */
504 rinvsix = rinvsq00*rinvsq00*rinvsq00;
505 vvdw6 = c6_00*rinvsix;
506 br = cexp2_00*r00;
507 vvdwexp = cexp1_00*exp(-br);
508 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
509
510 fscal = felec+fvdw;
511
512 /* Calculate temporary vectorial force */
513 tx = fscal*dx00;
514 ty = fscal*dy00;
515 tz = fscal*dz00;
516
517 /* Update vectorial force */
518 fix0 += tx;
519 fiy0 += ty;
520 fiz0 += tz;
521 f[j_coord_offset+DIM3*0+XX0] -= tx;
522 f[j_coord_offset+DIM3*0+YY1] -= ty;
523 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
524
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
528
529 qq10 = iq1*jq0;
530
531 /* COULOMB ELECTROSTATICS */
532 velec = qq10*rinv10;
533 felec = velec*rinvsq10;
534
535 fscal = felec;
536
537 /* Calculate temporary vectorial force */
538 tx = fscal*dx10;
539 ty = fscal*dy10;
540 tz = fscal*dz10;
541
542 /* Update vectorial force */
543 fix1 += tx;
544 fiy1 += ty;
545 fiz1 += tz;
546 f[j_coord_offset+DIM3*0+XX0] -= tx;
547 f[j_coord_offset+DIM3*0+YY1] -= ty;
548 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
549
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
553
554 qq20 = iq2*jq0;
555
556 /* COULOMB ELECTROSTATICS */
557 velec = qq20*rinv20;
558 felec = velec*rinvsq20;
559
560 fscal = felec;
561
562 /* Calculate temporary vectorial force */
563 tx = fscal*dx20;
564 ty = fscal*dy20;
565 tz = fscal*dz20;
566
567 /* Update vectorial force */
568 fix2 += tx;
569 fiy2 += ty;
570 fiz2 += tz;
571 f[j_coord_offset+DIM3*0+XX0] -= tx;
572 f[j_coord_offset+DIM3*0+YY1] -= ty;
573 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
574
575 /* Inner loop uses 117 flops */
576 }
577 /* End of innermost loop */
578
579 tx = ty = tz = 0;
580 f[i_coord_offset+DIM3*0+XX0] += fix0;
581 f[i_coord_offset+DIM3*0+YY1] += fiy0;
582 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
583 tx += fix0;
584 ty += fiy0;
585 tz += fiz0;
586 f[i_coord_offset+DIM3*1+XX0] += fix1;
587 f[i_coord_offset+DIM3*1+YY1] += fiy1;
588 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
589 tx += fix1;
590 ty += fiy1;
591 tz += fiz1;
592 f[i_coord_offset+DIM3*2+XX0] += fix2;
593 f[i_coord_offset+DIM3*2+YY1] += fiy2;
594 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
595 tx += fix2;
596 ty += fiy2;
597 tz += fiz2;
598 fshift[i_shift_offset+XX0] += tx;
599 fshift[i_shift_offset+YY1] += ty;
600 fshift[i_shift_offset+ZZ2] += tz;
601
602 /* Increment number of inner iterations */
603 inneriter += j_index_end - j_index_start;
604
605 /* Outer loop uses 30 flops */
606 }
607
608 /* Increment number of outer iterations */
609 outeriter += nri;
610
611 /* Update outer/inner flops */
612
613 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*30 + inneriter
*117;
614}