Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomW3W3_c.c
Location:line 584, 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.
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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_ElecCoul_VdwNone_GeomW3W3_VF_c
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: None
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCoul_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
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq0 = facel*charge[inr+0];
113 iq1 = facel*charge[inr+1];
114 iq2 = facel*charge[inr+2];
115
116 jq0 = charge[inr+0];
117 jq1 = charge[inr+1];
118 jq2 = charge[inr+2];
119 qq00 = iq0*jq0;
120 qq01 = iq0*jq1;
121 qq02 = iq0*jq2;
122 qq10 = iq1*jq0;
123 qq11 = iq1*jq1;
124 qq12 = iq1*jq2;
125 qq20 = iq2*jq0;
126 qq21 = iq2*jq1;
127 qq22 = iq2*jq2;
128
129 outeriter = 0;
130 inneriter = 0;
131
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
134 {
135 /* Load shift vector for this list */
136 i_shift_offset = DIM3*shiftidx[iidx];
137 shX = shiftvec[i_shift_offset+XX0];
138 shY = shiftvec[i_shift_offset+YY1];
139 shZ = shiftvec[i_shift_offset+ZZ2];
140
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
144
145 /* Get outer coordinate index */
146 inr = iinr[iidx];
147 i_coord_offset = DIM3*inr;
148
149 /* Load i particle coords and add shift vector */
150 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
151 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
152 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
153 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
154 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
155 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
156 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
157 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
158 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
159
160 fix0 = 0.0;
161 fiy0 = 0.0;
162 fiz0 = 0.0;
163 fix1 = 0.0;
164 fiy1 = 0.0;
165 fiz1 = 0.0;
166 fix2 = 0.0;
167 fiy2 = 0.0;
168 fiz2 = 0.0;
169
170 /* Reset potential sums */
171 velecsum = 0.0;
172
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end; jidx++)
175 {
176 /* Get j neighbor index, and coordinate index */
177 jnr = jjnr[jidx];
178 j_coord_offset = DIM3*jnr;
179
180 /* load j atom coordinates */
181 jx0 = x[j_coord_offset+DIM3*0+XX0];
182 jy0 = x[j_coord_offset+DIM3*0+YY1];
183 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
184 jx1 = x[j_coord_offset+DIM3*1+XX0];
185 jy1 = x[j_coord_offset+DIM3*1+YY1];
186 jz1 = x[j_coord_offset+DIM3*1+ZZ2];
187 jx2 = x[j_coord_offset+DIM3*2+XX0];
188 jy2 = x[j_coord_offset+DIM3*2+YY1];
189 jz2 = x[j_coord_offset+DIM3*2+ZZ2];
190
191 /* Calculate displacement vector */
192 dx00 = ix0 - jx0;
193 dy00 = iy0 - jy0;
194 dz00 = iz0 - jz0;
195 dx01 = ix0 - jx1;
196 dy01 = iy0 - jy1;
197 dz01 = iz0 - jz1;
198 dx02 = ix0 - jx2;
199 dy02 = iy0 - jy2;
200 dz02 = iz0 - jz2;
201 dx10 = ix1 - jx0;
202 dy10 = iy1 - jy0;
203 dz10 = iz1 - jz0;
204 dx11 = ix1 - jx1;
205 dy11 = iy1 - jy1;
206 dz11 = iz1 - jz1;
207 dx12 = ix1 - jx2;
208 dy12 = iy1 - jy2;
209 dz12 = iz1 - jz2;
210 dx20 = ix2 - jx0;
211 dy20 = iy2 - jy0;
212 dz20 = iz2 - jz0;
213 dx21 = ix2 - jx1;
214 dy21 = iy2 - jy1;
215 dz21 = iz2 - jz1;
216 dx22 = ix2 - jx2;
217 dy22 = iy2 - jy2;
218 dz22 = iz2 - jz2;
219
220 /* Calculate squared distance and things based on it */
221 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
222 rsq01 = dx01*dx01+dy01*dy01+dz01*dz01;
223 rsq02 = dx02*dx02+dy02*dy02+dz02*dz02;
224 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
225 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
226 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
227 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
228 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
229 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
230
231 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
232 rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01);
233 rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02);
234 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
235 rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11);
236 rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12);
237 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
238 rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21);
239 rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22);
240
241 rinvsq00 = rinv00*rinv00;
242 rinvsq01 = rinv01*rinv01;
243 rinvsq02 = rinv02*rinv02;
244 rinvsq10 = rinv10*rinv10;
245 rinvsq11 = rinv11*rinv11;
246 rinvsq12 = rinv12*rinv12;
247 rinvsq20 = rinv20*rinv20;
248 rinvsq21 = rinv21*rinv21;
249 rinvsq22 = rinv22*rinv22;
250
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
254
255 /* COULOMB ELECTROSTATICS */
256 velec = qq00*rinv00;
257 felec = velec*rinvsq00;
258
259 /* Update potential sums from outer loop */
260 velecsum += velec;
261
262 fscal = felec;
263
264 /* Calculate temporary vectorial force */
265 tx = fscal*dx00;
266 ty = fscal*dy00;
267 tz = fscal*dz00;
268
269 /* Update vectorial force */
270 fix0 += tx;
271 fiy0 += ty;
272 fiz0 += tz;
273 f[j_coord_offset+DIM3*0+XX0] -= tx;
274 f[j_coord_offset+DIM3*0+YY1] -= ty;
275 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
276
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
280
281 /* COULOMB ELECTROSTATICS */
282 velec = qq01*rinv01;
283 felec = velec*rinvsq01;
284
285 /* Update potential sums from outer loop */
286 velecsum += velec;
287
288 fscal = felec;
289
290 /* Calculate temporary vectorial force */
291 tx = fscal*dx01;
292 ty = fscal*dy01;
293 tz = fscal*dz01;
294
295 /* Update vectorial force */
296 fix0 += tx;
297 fiy0 += ty;
298 fiz0 += tz;
299 f[j_coord_offset+DIM3*1+XX0] -= tx;
300 f[j_coord_offset+DIM3*1+YY1] -= ty;
301 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
302
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
306
307 /* COULOMB ELECTROSTATICS */
308 velec = qq02*rinv02;
309 felec = velec*rinvsq02;
310
311 /* Update potential sums from outer loop */
312 velecsum += velec;
313
314 fscal = felec;
315
316 /* Calculate temporary vectorial force */
317 tx = fscal*dx02;
318 ty = fscal*dy02;
319 tz = fscal*dz02;
320
321 /* Update vectorial force */
322 fix0 += tx;
323 fiy0 += ty;
324 fiz0 += tz;
325 f[j_coord_offset+DIM3*2+XX0] -= tx;
326 f[j_coord_offset+DIM3*2+YY1] -= ty;
327 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
328
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
332
333 /* COULOMB ELECTROSTATICS */
334 velec = qq10*rinv10;
335 felec = velec*rinvsq10;
336
337 /* Update potential sums from outer loop */
338 velecsum += velec;
339
340 fscal = felec;
341
342 /* Calculate temporary vectorial force */
343 tx = fscal*dx10;
344 ty = fscal*dy10;
345 tz = fscal*dz10;
346
347 /* Update vectorial force */
348 fix1 += tx;
349 fiy1 += ty;
350 fiz1 += tz;
351 f[j_coord_offset+DIM3*0+XX0] -= tx;
352 f[j_coord_offset+DIM3*0+YY1] -= ty;
353 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
354
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
358
359 /* COULOMB ELECTROSTATICS */
360 velec = qq11*rinv11;
361 felec = velec*rinvsq11;
362
363 /* Update potential sums from outer loop */
364 velecsum += velec;
365
366 fscal = felec;
367
368 /* Calculate temporary vectorial force */
369 tx = fscal*dx11;
370 ty = fscal*dy11;
371 tz = fscal*dz11;
372
373 /* Update vectorial force */
374 fix1 += tx;
375 fiy1 += ty;
376 fiz1 += tz;
377 f[j_coord_offset+DIM3*1+XX0] -= tx;
378 f[j_coord_offset+DIM3*1+YY1] -= ty;
379 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
380
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
384
385 /* COULOMB ELECTROSTATICS */
386 velec = qq12*rinv12;
387 felec = velec*rinvsq12;
388
389 /* Update potential sums from outer loop */
390 velecsum += velec;
391
392 fscal = felec;
393
394 /* Calculate temporary vectorial force */
395 tx = fscal*dx12;
396 ty = fscal*dy12;
397 tz = fscal*dz12;
398
399 /* Update vectorial force */
400 fix1 += tx;
401 fiy1 += ty;
402 fiz1 += tz;
403 f[j_coord_offset+DIM3*2+XX0] -= tx;
404 f[j_coord_offset+DIM3*2+YY1] -= ty;
405 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
406
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
410
411 /* COULOMB ELECTROSTATICS */
412 velec = qq20*rinv20;
413 felec = velec*rinvsq20;
414
415 /* Update potential sums from outer loop */
416 velecsum += velec;
417
418 fscal = felec;
419
420 /* Calculate temporary vectorial force */
421 tx = fscal*dx20;
422 ty = fscal*dy20;
423 tz = fscal*dz20;
424
425 /* Update vectorial force */
426 fix2 += tx;
427 fiy2 += ty;
428 fiz2 += tz;
429 f[j_coord_offset+DIM3*0+XX0] -= tx;
430 f[j_coord_offset+DIM3*0+YY1] -= ty;
431 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
432
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
436
437 /* COULOMB ELECTROSTATICS */
438 velec = qq21*rinv21;
439 felec = velec*rinvsq21;
440
441 /* Update potential sums from outer loop */
442 velecsum += velec;
443
444 fscal = felec;
445
446 /* Calculate temporary vectorial force */
447 tx = fscal*dx21;
448 ty = fscal*dy21;
449 tz = fscal*dz21;
450
451 /* Update vectorial force */
452 fix2 += tx;
453 fiy2 += ty;
454 fiz2 += tz;
455 f[j_coord_offset+DIM3*1+XX0] -= tx;
456 f[j_coord_offset+DIM3*1+YY1] -= ty;
457 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
458
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
462
463 /* COULOMB ELECTROSTATICS */
464 velec = qq22*rinv22;
465 felec = velec*rinvsq22;
466
467 /* Update potential sums from outer loop */
468 velecsum += velec;
469
470 fscal = felec;
471
472 /* Calculate temporary vectorial force */
473 tx = fscal*dx22;
474 ty = fscal*dy22;
475 tz = fscal*dz22;
476
477 /* Update vectorial force */
478 fix2 += tx;
479 fiy2 += ty;
480 fiz2 += tz;
481 f[j_coord_offset+DIM3*2+XX0] -= tx;
482 f[j_coord_offset+DIM3*2+YY1] -= ty;
483 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
484
485 /* Inner loop uses 243 flops */
486 }
487 /* End of innermost loop */
488
489 tx = ty = tz = 0;
490 f[i_coord_offset+DIM3*0+XX0] += fix0;
491 f[i_coord_offset+DIM3*0+YY1] += fiy0;
492 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
493 tx += fix0;
494 ty += fiy0;
495 tz += fiz0;
496 f[i_coord_offset+DIM3*1+XX0] += fix1;
497 f[i_coord_offset+DIM3*1+YY1] += fiy1;
498 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
499 tx += fix1;
500 ty += fiy1;
501 tz += fiz1;
502 f[i_coord_offset+DIM3*2+XX0] += fix2;
503 f[i_coord_offset+DIM3*2+YY1] += fiy2;
504 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
505 tx += fix2;
506 ty += fiy2;
507 tz += fiz2;
508 fshift[i_shift_offset+XX0] += tx;
509 fshift[i_shift_offset+YY1] += ty;
510 fshift[i_shift_offset+ZZ2] += tz;
511
512 ggid = gid[iidx];
513 /* Update potential energies */
514 kernel_data->energygrp_elec[ggid] += velecsum;
515
516 /* Increment number of inner iterations */
517 inneriter += j_index_end - j_index_start;
518
519 /* Outer loop uses 31 flops */
520 }
521
522 /* Increment number of outer iterations */
523 outeriter += nri;
524
525 /* Update outer/inner flops */
526
527 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*243)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*31 + inneriter
*243;
528}
529/*
530 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
531 * Electrostatics interaction: Coulomb
532 * VdW interaction: None
533 * Geometry: Water3-Water3
534 * Calculate force/pot: Force
535 */
536void
537nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
538 (t_nblist * gmx_restrict__restrict nlist,
539 rvec * gmx_restrict__restrict xx,
540 rvec * gmx_restrict__restrict ff,
541 t_forcerec * gmx_restrict__restrict fr,
542 t_mdatoms * gmx_restrict__restrict mdatoms,
543 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
544 t_nrnb * gmx_restrict__restrict nrnb)
545{
546 int i_shift_offset,i_coord_offset,j_coord_offset;
547 int j_index_start,j_index_end;
548 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
549 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
550 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
551 real *shiftvec,*fshift,*x,*f;
552 int vdwioffset0;
553 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
554 int vdwioffset1;
555 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
556 int vdwioffset2;
557 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
558 int vdwjidx0;
559 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
560 int vdwjidx1;
561 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
562 int vdwjidx2;
563 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
564 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
565 real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
566 real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
567 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
568 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
569 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
570 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
571 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
572 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
573 real velec,felec,velecsum,facel,crf,krf,krf2;
574 real *charge;
575
576 x = xx[0];
577 f = ff[0];
578
579 nri = nlist->nri;
580 iinr = nlist->iinr;
581 jindex = nlist->jindex;
582 jjnr = nlist->jjnr;
583 shiftidx = nlist->shift;
584 gid = nlist->gid;
Value stored to 'gid' is never read
585 shiftvec = fr->shift_vec[0];
586 fshift = fr->fshift[0];
587 facel = fr->epsfac;
588 charge = mdatoms->chargeA;
589
590 /* Setup water-specific parameters */
591 inr = nlist->iinr[0];
592 iq0 = facel*charge[inr+0];
593 iq1 = facel*charge[inr+1];
594 iq2 = facel*charge[inr+2];
595
596 jq0 = charge[inr+0];
597 jq1 = charge[inr+1];
598 jq2 = charge[inr+2];
599 qq00 = iq0*jq0;
600 qq01 = iq0*jq1;
601 qq02 = iq0*jq2;
602 qq10 = iq1*jq0;
603 qq11 = iq1*jq1;
604 qq12 = iq1*jq2;
605 qq20 = iq2*jq0;
606 qq21 = iq2*jq1;
607 qq22 = iq2*jq2;
608
609 outeriter = 0;
610 inneriter = 0;
611
612 /* Start outer loop over neighborlists */
613 for(iidx=0; iidx<nri; iidx++)
614 {
615 /* Load shift vector for this list */
616 i_shift_offset = DIM3*shiftidx[iidx];
617 shX = shiftvec[i_shift_offset+XX0];
618 shY = shiftvec[i_shift_offset+YY1];
619 shZ = shiftvec[i_shift_offset+ZZ2];
620
621 /* Load limits for loop over neighbors */
622 j_index_start = jindex[iidx];
623 j_index_end = jindex[iidx+1];
624
625 /* Get outer coordinate index */
626 inr = iinr[iidx];
627 i_coord_offset = DIM3*inr;
628
629 /* Load i particle coords and add shift vector */
630 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
631 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
632 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
633 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
634 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
635 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
636 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
637 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
638 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
639
640 fix0 = 0.0;
641 fiy0 = 0.0;
642 fiz0 = 0.0;
643 fix1 = 0.0;
644 fiy1 = 0.0;
645 fiz1 = 0.0;
646 fix2 = 0.0;
647 fiy2 = 0.0;
648 fiz2 = 0.0;
649
650 /* Start inner kernel loop */
651 for(jidx=j_index_start; jidx<j_index_end; jidx++)
652 {
653 /* Get j neighbor index, and coordinate index */
654 jnr = jjnr[jidx];
655 j_coord_offset = DIM3*jnr;
656
657 /* load j atom coordinates */
658 jx0 = x[j_coord_offset+DIM3*0+XX0];
659 jy0 = x[j_coord_offset+DIM3*0+YY1];
660 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
661 jx1 = x[j_coord_offset+DIM3*1+XX0];
662 jy1 = x[j_coord_offset+DIM3*1+YY1];
663 jz1 = x[j_coord_offset+DIM3*1+ZZ2];
664 jx2 = x[j_coord_offset+DIM3*2+XX0];
665 jy2 = x[j_coord_offset+DIM3*2+YY1];
666 jz2 = x[j_coord_offset+DIM3*2+ZZ2];
667
668 /* Calculate displacement vector */
669 dx00 = ix0 - jx0;
670 dy00 = iy0 - jy0;
671 dz00 = iz0 - jz0;
672 dx01 = ix0 - jx1;
673 dy01 = iy0 - jy1;
674 dz01 = iz0 - jz1;
675 dx02 = ix0 - jx2;
676 dy02 = iy0 - jy2;
677 dz02 = iz0 - jz2;
678 dx10 = ix1 - jx0;
679 dy10 = iy1 - jy0;
680 dz10 = iz1 - jz0;
681 dx11 = ix1 - jx1;
682 dy11 = iy1 - jy1;
683 dz11 = iz1 - jz1;
684 dx12 = ix1 - jx2;
685 dy12 = iy1 - jy2;
686 dz12 = iz1 - jz2;
687 dx20 = ix2 - jx0;
688 dy20 = iy2 - jy0;
689 dz20 = iz2 - jz0;
690 dx21 = ix2 - jx1;
691 dy21 = iy2 - jy1;
692 dz21 = iz2 - jz1;
693 dx22 = ix2 - jx2;
694 dy22 = iy2 - jy2;
695 dz22 = iz2 - jz2;
696
697 /* Calculate squared distance and things based on it */
698 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
699 rsq01 = dx01*dx01+dy01*dy01+dz01*dz01;
700 rsq02 = dx02*dx02+dy02*dy02+dz02*dz02;
701 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
702 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
703 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
704 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
705 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
706 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
707
708 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
709 rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01);
710 rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02);
711 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
712 rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11);
713 rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12);
714 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
715 rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21);
716 rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22);
717
718 rinvsq00 = rinv00*rinv00;
719 rinvsq01 = rinv01*rinv01;
720 rinvsq02 = rinv02*rinv02;
721 rinvsq10 = rinv10*rinv10;
722 rinvsq11 = rinv11*rinv11;
723 rinvsq12 = rinv12*rinv12;
724 rinvsq20 = rinv20*rinv20;
725 rinvsq21 = rinv21*rinv21;
726 rinvsq22 = rinv22*rinv22;
727
728 /**************************
729 * CALCULATE INTERACTIONS *
730 **************************/
731
732 /* COULOMB ELECTROSTATICS */
733 velec = qq00*rinv00;
734 felec = velec*rinvsq00;
735
736 fscal = felec;
737
738 /* Calculate temporary vectorial force */
739 tx = fscal*dx00;
740 ty = fscal*dy00;
741 tz = fscal*dz00;
742
743 /* Update vectorial force */
744 fix0 += tx;
745 fiy0 += ty;
746 fiz0 += tz;
747 f[j_coord_offset+DIM3*0+XX0] -= tx;
748 f[j_coord_offset+DIM3*0+YY1] -= ty;
749 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
750
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
754
755 /* COULOMB ELECTROSTATICS */
756 velec = qq01*rinv01;
757 felec = velec*rinvsq01;
758
759 fscal = felec;
760
761 /* Calculate temporary vectorial force */
762 tx = fscal*dx01;
763 ty = fscal*dy01;
764 tz = fscal*dz01;
765
766 /* Update vectorial force */
767 fix0 += tx;
768 fiy0 += ty;
769 fiz0 += tz;
770 f[j_coord_offset+DIM3*1+XX0] -= tx;
771 f[j_coord_offset+DIM3*1+YY1] -= ty;
772 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
773
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
777
778 /* COULOMB ELECTROSTATICS */
779 velec = qq02*rinv02;
780 felec = velec*rinvsq02;
781
782 fscal = felec;
783
784 /* Calculate temporary vectorial force */
785 tx = fscal*dx02;
786 ty = fscal*dy02;
787 tz = fscal*dz02;
788
789 /* Update vectorial force */
790 fix0 += tx;
791 fiy0 += ty;
792 fiz0 += tz;
793 f[j_coord_offset+DIM3*2+XX0] -= tx;
794 f[j_coord_offset+DIM3*2+YY1] -= ty;
795 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
796
797 /**************************
798 * CALCULATE INTERACTIONS *
799 **************************/
800
801 /* COULOMB ELECTROSTATICS */
802 velec = qq10*rinv10;
803 felec = velec*rinvsq10;
804
805 fscal = felec;
806
807 /* Calculate temporary vectorial force */
808 tx = fscal*dx10;
809 ty = fscal*dy10;
810 tz = fscal*dz10;
811
812 /* Update vectorial force */
813 fix1 += tx;
814 fiy1 += ty;
815 fiz1 += tz;
816 f[j_coord_offset+DIM3*0+XX0] -= tx;
817 f[j_coord_offset+DIM3*0+YY1] -= ty;
818 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
819
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
823
824 /* COULOMB ELECTROSTATICS */
825 velec = qq11*rinv11;
826 felec = velec*rinvsq11;
827
828 fscal = felec;
829
830 /* Calculate temporary vectorial force */
831 tx = fscal*dx11;
832 ty = fscal*dy11;
833 tz = fscal*dz11;
834
835 /* Update vectorial force */
836 fix1 += tx;
837 fiy1 += ty;
838 fiz1 += tz;
839 f[j_coord_offset+DIM3*1+XX0] -= tx;
840 f[j_coord_offset+DIM3*1+YY1] -= ty;
841 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
842
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
846
847 /* COULOMB ELECTROSTATICS */
848 velec = qq12*rinv12;
849 felec = velec*rinvsq12;
850
851 fscal = felec;
852
853 /* Calculate temporary vectorial force */
854 tx = fscal*dx12;
855 ty = fscal*dy12;
856 tz = fscal*dz12;
857
858 /* Update vectorial force */
859 fix1 += tx;
860 fiy1 += ty;
861 fiz1 += 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 * CALCULATE INTERACTIONS *
868 **************************/
869
870 /* COULOMB ELECTROSTATICS */
871 velec = qq20*rinv20;
872 felec = velec*rinvsq20;
873
874 fscal = felec;
875
876 /* Calculate temporary vectorial force */
877 tx = fscal*dx20;
878 ty = fscal*dy20;
879 tz = fscal*dz20;
880
881 /* Update vectorial force */
882 fix2 += tx;
883 fiy2 += ty;
884 fiz2 += tz;
885 f[j_coord_offset+DIM3*0+XX0] -= tx;
886 f[j_coord_offset+DIM3*0+YY1] -= ty;
887 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
888
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
892
893 /* COULOMB ELECTROSTATICS */
894 velec = qq21*rinv21;
895 felec = velec*rinvsq21;
896
897 fscal = felec;
898
899 /* Calculate temporary vectorial force */
900 tx = fscal*dx21;
901 ty = fscal*dy21;
902 tz = fscal*dz21;
903
904 /* Update vectorial force */
905 fix2 += tx;
906 fiy2 += ty;
907 fiz2 += tz;
908 f[j_coord_offset+DIM3*1+XX0] -= tx;
909 f[j_coord_offset+DIM3*1+YY1] -= ty;
910 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
911
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
915
916 /* COULOMB ELECTROSTATICS */
917 velec = qq22*rinv22;
918 felec = velec*rinvsq22;
919
920 fscal = felec;
921
922 /* Calculate temporary vectorial force */
923 tx = fscal*dx22;
924 ty = fscal*dy22;
925 tz = fscal*dz22;
926
927 /* Update vectorial force */
928 fix2 += tx;
929 fiy2 += ty;
930 fiz2 += tz;
931 f[j_coord_offset+DIM3*2+XX0] -= tx;
932 f[j_coord_offset+DIM3*2+YY1] -= ty;
933 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
934
935 /* Inner loop uses 234 flops */
936 }
937 /* End of innermost loop */
938
939 tx = ty = tz = 0;
940 f[i_coord_offset+DIM3*0+XX0] += fix0;
941 f[i_coord_offset+DIM3*0+YY1] += fiy0;
942 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
943 tx += fix0;
944 ty += fiy0;
945 tz += fiz0;
946 f[i_coord_offset+DIM3*1+XX0] += fix1;
947 f[i_coord_offset+DIM3*1+YY1] += fiy1;
948 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
949 tx += fix1;
950 ty += fiy1;
951 tz += fiz1;
952 f[i_coord_offset+DIM3*2+XX0] += fix2;
953 f[i_coord_offset+DIM3*2+YY1] += fiy2;
954 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
955 tx += fix2;
956 ty += fiy2;
957 tz += fiz2;
958 fshift[i_shift_offset+XX0] += tx;
959 fshift[i_shift_offset+YY1] += ty;
960 fshift[i_shift_offset+ZZ2] += tz;
961
962 /* Increment number of inner iterations */
963 inneriter += j_index_end - j_index_start;
964
965 /* Outer loop uses 30 flops */
966 }
967
968 /* Increment number of outer iterations */
969 outeriter += nri;
970
971 /* Update outer/inner flops */
972
973 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*30 + inneriter
*234;
974}