Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_c.c
Location:line 444, 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,
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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_VdwCSTab_GeomW3P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecRFCut_VdwCSTab_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 int vfitab;
90 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
91 real *vftab;
92
93 x = xx[0];
94 f = ff[0];
95
96 nri = nlist->nri;
97 iinr = nlist->iinr;
98 jindex = nlist->jindex;
99 jjnr = nlist->jjnr;
100 shiftidx = nlist->shift;
101 gid = nlist->gid;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = fr->epsfac;
105 charge = mdatoms->chargeA;
106 krf = fr->ic->k_rf;
107 krf2 = krf*2.0;
108 crf = fr->ic->c_rf;
109 nvdwtype = fr->ntype;
110 vdwparam = fr->nbfp;
111 vdwtype = mdatoms->typeA;
112
113 vftab = kernel_data->table_vdw->data;
114 vftabscale = kernel_data->table_vdw->scale;
115
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq0 = facel*charge[inr+0];
119 iq1 = facel*charge[inr+1];
120 iq2 = facel*charge[inr+2];
121 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
122
123 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
124 rcutoff = fr->rcoulomb;
125 rcutoff2 = rcutoff*rcutoff;
126
127 outeriter = 0;
128 inneriter = 0;
129
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
132 {
133 /* Load shift vector for this list */
134 i_shift_offset = DIM3*shiftidx[iidx];
135 shX = shiftvec[i_shift_offset+XX0];
136 shY = shiftvec[i_shift_offset+YY1];
137 shZ = shiftvec[i_shift_offset+ZZ2];
138
139 /* Load limits for loop over neighbors */
140 j_index_start = jindex[iidx];
141 j_index_end = jindex[iidx+1];
142
143 /* Get outer coordinate index */
144 inr = iinr[iidx];
145 i_coord_offset = DIM3*inr;
146
147 /* Load i particle coords and add shift vector */
148 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
149 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
150 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
151 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
152 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
153 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
154 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
155 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
156 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
157
158 fix0 = 0.0;
159 fiy0 = 0.0;
160 fiz0 = 0.0;
161 fix1 = 0.0;
162 fiy1 = 0.0;
163 fiz1 = 0.0;
164 fix2 = 0.0;
165 fiy2 = 0.0;
166 fiz2 = 0.0;
167
168 /* Reset potential sums */
169 velecsum = 0.0;
170 vvdwsum = 0.0;
171
172 /* Start inner kernel loop */
173 for(jidx=j_index_start; jidx<j_index_end; jidx++)
174 {
175 /* Get j neighbor index, and coordinate index */
176 jnr = jjnr[jidx];
177 j_coord_offset = DIM3*jnr;
178
179 /* load j atom coordinates */
180 jx0 = x[j_coord_offset+DIM3*0+XX0];
181 jy0 = x[j_coord_offset+DIM3*0+YY1];
182 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
183
184 /* Calculate displacement vector */
185 dx00 = ix0 - jx0;
186 dy00 = iy0 - jy0;
187 dz00 = iz0 - jz0;
188 dx10 = ix1 - jx0;
189 dy10 = iy1 - jy0;
190 dz10 = iz1 - jz0;
191 dx20 = ix2 - jx0;
192 dy20 = iy2 - jy0;
193 dz20 = iz2 - jz0;
194
195 /* Calculate squared distance and things based on it */
196 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
197 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
198 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
199
200 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
201 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
202 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
203
204 rinvsq00 = rinv00*rinv00;
205 rinvsq10 = rinv10*rinv10;
206 rinvsq20 = rinv20*rinv20;
207
208 /* Load parameters for j particles */
209 jq0 = charge[jnr+0];
210 vdwjidx0 = 2*vdwtype[jnr+0];
211
212 /**************************
213 * CALCULATE INTERACTIONS *
214 **************************/
215
216 if (rsq00<rcutoff2)
217 {
218
219 r00 = rsq00*rinv00;
220
221 qq00 = iq0*jq0;
222 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
223 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
224
225 /* Calculate table index by multiplying r with table scale and truncate to integer */
226 rt = r00*vftabscale;
227 vfitab = rt;
228 vfeps = rt-vfitab;
229 vfitab = 2*4*vfitab;
230
231 /* REACTION-FIELD ELECTROSTATICS */
232 velec = qq00*(rinv00+krf*rsq00-crf);
233 felec = qq00*(rinv00*rinvsq00-krf2);
234
235 /* CUBIC SPLINE TABLE DISPERSION */
236 vfitab += 0;
237 Y = vftab[vfitab];
238 F = vftab[vfitab+1];
239 Geps = vfeps*vftab[vfitab+2];
240 Heps2 = vfeps*vfeps*vftab[vfitab+3];
241 Fp = F+Geps+Heps2;
242 VV = Y+vfeps*Fp;
243 vvdw6 = c6_00*VV;
244 FF = Fp+Geps+2.0*Heps2;
245 fvdw6 = c6_00*FF;
246
247 /* CUBIC SPLINE TABLE REPULSION */
248 Y = vftab[vfitab+4];
249 F = vftab[vfitab+5];
250 Geps = vfeps*vftab[vfitab+6];
251 Heps2 = vfeps*vfeps*vftab[vfitab+7];
252 Fp = F+Geps+Heps2;
253 VV = Y+vfeps*Fp;
254 vvdw12 = c12_00*VV;
255 FF = Fp+Geps+2.0*Heps2;
256 fvdw12 = c12_00*FF;
257 vvdw = vvdw12+vvdw6;
258 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
259
260 /* Update potential sums from outer loop */
261 velecsum += velec;
262 vvdwsum += vvdw;
263
264 fscal = felec+fvdw;
265
266 /* Calculate temporary vectorial force */
267 tx = fscal*dx00;
268 ty = fscal*dy00;
269 tz = fscal*dz00;
270
271 /* Update vectorial force */
272 fix0 += tx;
273 fiy0 += ty;
274 fiz0 += tz;
275 f[j_coord_offset+DIM3*0+XX0] -= tx;
276 f[j_coord_offset+DIM3*0+YY1] -= ty;
277 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
278
279 }
280
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
284
285 if (rsq10<rcutoff2)
286 {
287
288 qq10 = iq1*jq0;
289
290 /* REACTION-FIELD ELECTROSTATICS */
291 velec = qq10*(rinv10+krf*rsq10-crf);
292 felec = qq10*(rinv10*rinvsq10-krf2);
293
294 /* Update potential sums from outer loop */
295 velecsum += velec;
296
297 fscal = felec;
298
299 /* Calculate temporary vectorial force */
300 tx = fscal*dx10;
301 ty = fscal*dy10;
302 tz = fscal*dz10;
303
304 /* Update vectorial force */
305 fix1 += tx;
306 fiy1 += ty;
307 fiz1 += tz;
308 f[j_coord_offset+DIM3*0+XX0] -= tx;
309 f[j_coord_offset+DIM3*0+YY1] -= ty;
310 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
311
312 }
313
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
317
318 if (rsq20<rcutoff2)
319 {
320
321 qq20 = iq2*jq0;
322
323 /* REACTION-FIELD ELECTROSTATICS */
324 velec = qq20*(rinv20+krf*rsq20-crf);
325 felec = qq20*(rinv20*rinvsq20-krf2);
326
327 /* Update potential sums from outer loop */
328 velecsum += velec;
329
330 fscal = felec;
331
332 /* Calculate temporary vectorial force */
333 tx = fscal*dx20;
334 ty = fscal*dy20;
335 tz = fscal*dz20;
336
337 /* Update vectorial force */
338 fix2 += tx;
339 fiy2 += ty;
340 fiz2 += tz;
341 f[j_coord_offset+DIM3*0+XX0] -= tx;
342 f[j_coord_offset+DIM3*0+YY1] -= ty;
343 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
344
345 }
346
347 /* Inner loop uses 130 flops */
348 }
349 /* End of innermost loop */
350
351 tx = ty = tz = 0;
352 f[i_coord_offset+DIM3*0+XX0] += fix0;
353 f[i_coord_offset+DIM3*0+YY1] += fiy0;
354 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
355 tx += fix0;
356 ty += fiy0;
357 tz += fiz0;
358 f[i_coord_offset+DIM3*1+XX0] += fix1;
359 f[i_coord_offset+DIM3*1+YY1] += fiy1;
360 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
361 tx += fix1;
362 ty += fiy1;
363 tz += fiz1;
364 f[i_coord_offset+DIM3*2+XX0] += fix2;
365 f[i_coord_offset+DIM3*2+YY1] += fiy2;
366 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
367 tx += fix2;
368 ty += fiy2;
369 tz += fiz2;
370 fshift[i_shift_offset+XX0] += tx;
371 fshift[i_shift_offset+YY1] += ty;
372 fshift[i_shift_offset+ZZ2] += tz;
373
374 ggid = gid[iidx];
375 /* Update potential energies */
376 kernel_data->energygrp_elec[ggid] += velecsum;
377 kernel_data->energygrp_vdw[ggid] += vvdwsum;
378
379 /* Increment number of inner iterations */
380 inneriter += j_index_end - j_index_start;
381
382 /* Outer loop uses 32 flops */
383 }
384
385 /* Increment number of outer iterations */
386 outeriter += nri;
387
388 /* Update outer/inner flops */
389
390 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*32 + inneriter
*130;
391}
392/*
393 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
394 * Electrostatics interaction: ReactionField
395 * VdW interaction: CubicSplineTable
396 * Geometry: Water3-Particle
397 * Calculate force/pot: Force
398 */
399void
400nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
401 (t_nblist * gmx_restrict__restrict nlist,
402 rvec * gmx_restrict__restrict xx,
403 rvec * gmx_restrict__restrict ff,
404 t_forcerec * gmx_restrict__restrict fr,
405 t_mdatoms * gmx_restrict__restrict mdatoms,
406 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
407 t_nrnb * gmx_restrict__restrict nrnb)
408{
409 int i_shift_offset,i_coord_offset,j_coord_offset;
410 int j_index_start,j_index_end;
411 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
412 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
413 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
414 real *shiftvec,*fshift,*x,*f;
415 int vdwioffset0;
416 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
417 int vdwioffset1;
418 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
419 int vdwioffset2;
420 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
421 int vdwjidx0;
422 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
423 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
424 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
425 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
426 real velec,felec,velecsum,facel,crf,krf,krf2;
427 real *charge;
428 int nvdwtype;
429 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
430 int *vdwtype;
431 real *vdwparam;
432 int vfitab;
433 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
434 real *vftab;
435
436 x = xx[0];
437 f = ff[0];
438
439 nri = nlist->nri;
440 iinr = nlist->iinr;
441 jindex = nlist->jindex;
442 jjnr = nlist->jjnr;
443 shiftidx = nlist->shift;
444 gid = nlist->gid;
Value stored to 'gid' is never read
445 shiftvec = fr->shift_vec[0];
446 fshift = fr->fshift[0];
447 facel = fr->epsfac;
448 charge = mdatoms->chargeA;
449 krf = fr->ic->k_rf;
450 krf2 = krf*2.0;
451 crf = fr->ic->c_rf;
452 nvdwtype = fr->ntype;
453 vdwparam = fr->nbfp;
454 vdwtype = mdatoms->typeA;
455
456 vftab = kernel_data->table_vdw->data;
457 vftabscale = kernel_data->table_vdw->scale;
458
459 /* Setup water-specific parameters */
460 inr = nlist->iinr[0];
461 iq0 = facel*charge[inr+0];
462 iq1 = facel*charge[inr+1];
463 iq2 = facel*charge[inr+2];
464 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
465
466 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
467 rcutoff = fr->rcoulomb;
468 rcutoff2 = rcutoff*rcutoff;
469
470 outeriter = 0;
471 inneriter = 0;
472
473 /* Start outer loop over neighborlists */
474 for(iidx=0; iidx<nri; iidx++)
475 {
476 /* Load shift vector for this list */
477 i_shift_offset = DIM3*shiftidx[iidx];
478 shX = shiftvec[i_shift_offset+XX0];
479 shY = shiftvec[i_shift_offset+YY1];
480 shZ = shiftvec[i_shift_offset+ZZ2];
481
482 /* Load limits for loop over neighbors */
483 j_index_start = jindex[iidx];
484 j_index_end = jindex[iidx+1];
485
486 /* Get outer coordinate index */
487 inr = iinr[iidx];
488 i_coord_offset = DIM3*inr;
489
490 /* Load i particle coords and add shift vector */
491 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
492 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
493 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
494 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
495 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
496 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
497 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
498 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
499 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
500
501 fix0 = 0.0;
502 fiy0 = 0.0;
503 fiz0 = 0.0;
504 fix1 = 0.0;
505 fiy1 = 0.0;
506 fiz1 = 0.0;
507 fix2 = 0.0;
508 fiy2 = 0.0;
509 fiz2 = 0.0;
510
511 /* Start inner kernel loop */
512 for(jidx=j_index_start; jidx<j_index_end; jidx++)
513 {
514 /* Get j neighbor index, and coordinate index */
515 jnr = jjnr[jidx];
516 j_coord_offset = DIM3*jnr;
517
518 /* load j atom coordinates */
519 jx0 = x[j_coord_offset+DIM3*0+XX0];
520 jy0 = x[j_coord_offset+DIM3*0+YY1];
521 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
522
523 /* Calculate displacement vector */
524 dx00 = ix0 - jx0;
525 dy00 = iy0 - jy0;
526 dz00 = iz0 - jz0;
527 dx10 = ix1 - jx0;
528 dy10 = iy1 - jy0;
529 dz10 = iz1 - jz0;
530 dx20 = ix2 - jx0;
531 dy20 = iy2 - jy0;
532 dz20 = iz2 - jz0;
533
534 /* Calculate squared distance and things based on it */
535 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
536 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
537 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
538
539 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
540 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
541 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
542
543 rinvsq00 = rinv00*rinv00;
544 rinvsq10 = rinv10*rinv10;
545 rinvsq20 = rinv20*rinv20;
546
547 /* Load parameters for j particles */
548 jq0 = charge[jnr+0];
549 vdwjidx0 = 2*vdwtype[jnr+0];
550
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
554
555 if (rsq00<rcutoff2)
556 {
557
558 r00 = rsq00*rinv00;
559
560 qq00 = iq0*jq0;
561 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
562 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
563
564 /* Calculate table index by multiplying r with table scale and truncate to integer */
565 rt = r00*vftabscale;
566 vfitab = rt;
567 vfeps = rt-vfitab;
568 vfitab = 2*4*vfitab;
569
570 /* REACTION-FIELD ELECTROSTATICS */
571 felec = qq00*(rinv00*rinvsq00-krf2);
572
573 /* CUBIC SPLINE TABLE DISPERSION */
574 vfitab += 0;
575 F = vftab[vfitab+1];
576 Geps = vfeps*vftab[vfitab+2];
577 Heps2 = vfeps*vfeps*vftab[vfitab+3];
578 Fp = F+Geps+Heps2;
579 FF = Fp+Geps+2.0*Heps2;
580 fvdw6 = c6_00*FF;
581
582 /* CUBIC SPLINE TABLE REPULSION */
583 F = vftab[vfitab+5];
584 Geps = vfeps*vftab[vfitab+6];
585 Heps2 = vfeps*vfeps*vftab[vfitab+7];
586 Fp = F+Geps+Heps2;
587 FF = Fp+Geps+2.0*Heps2;
588 fvdw12 = c12_00*FF;
589 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
590
591 fscal = felec+fvdw;
592
593 /* Calculate temporary vectorial force */
594 tx = fscal*dx00;
595 ty = fscal*dy00;
596 tz = fscal*dz00;
597
598 /* Update vectorial force */
599 fix0 += tx;
600 fiy0 += ty;
601 fiz0 += tz;
602 f[j_coord_offset+DIM3*0+XX0] -= tx;
603 f[j_coord_offset+DIM3*0+YY1] -= ty;
604 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
605
606 }
607
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
611
612 if (rsq10<rcutoff2)
613 {
614
615 qq10 = iq1*jq0;
616
617 /* REACTION-FIELD ELECTROSTATICS */
618 felec = qq10*(rinv10*rinvsq10-krf2);
619
620 fscal = felec;
621
622 /* Calculate temporary vectorial force */
623 tx = fscal*dx10;
624 ty = fscal*dy10;
625 tz = fscal*dz10;
626
627 /* Update vectorial force */
628 fix1 += tx;
629 fiy1 += ty;
630 fiz1 += tz;
631 f[j_coord_offset+DIM3*0+XX0] -= tx;
632 f[j_coord_offset+DIM3*0+YY1] -= ty;
633 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
634
635 }
636
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
640
641 if (rsq20<rcutoff2)
642 {
643
644 qq20 = iq2*jq0;
645
646 /* REACTION-FIELD ELECTROSTATICS */
647 felec = qq20*(rinv20*rinvsq20-krf2);
648
649 fscal = felec;
650
651 /* Calculate temporary vectorial force */
652 tx = fscal*dx20;
653 ty = fscal*dy20;
654 tz = fscal*dz20;
655
656 /* Update vectorial force */
657 fix2 += tx;
658 fiy2 += ty;
659 fiz2 += tz;
660 f[j_coord_offset+DIM3*0+XX0] -= tx;
661 f[j_coord_offset+DIM3*0+YY1] -= ty;
662 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
663
664 }
665
666 /* Inner loop uses 107 flops */
667 }
668 /* End of innermost loop */
669
670 tx = ty = tz = 0;
671 f[i_coord_offset+DIM3*0+XX0] += fix0;
672 f[i_coord_offset+DIM3*0+YY1] += fiy0;
673 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
674 tx += fix0;
675 ty += fiy0;
676 tz += fiz0;
677 f[i_coord_offset+DIM3*1+XX0] += fix1;
678 f[i_coord_offset+DIM3*1+YY1] += fiy1;
679 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
680 tx += fix1;
681 ty += fiy1;
682 tz += fiz1;
683 f[i_coord_offset+DIM3*2+XX0] += fix2;
684 f[i_coord_offset+DIM3*2+YY1] += fiy2;
685 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
686 tx += fix2;
687 ty += fiy2;
688 tz += fiz2;
689 fshift[i_shift_offset+XX0] += tx;
690 fshift[i_shift_offset+YY1] += ty;
691 fshift[i_shift_offset+ZZ2] += tz;
692
693 /* Increment number of inner iterations */
694 inneriter += j_index_end - j_index_start;
695
696 /* Outer loop uses 30 flops */
697 }
698
699 /* Increment number of outer iterations */
700 outeriter += nri;
701
702 /* Update outer/inner flops */
703
704 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*30 + inneriter
*107;
705}