Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomW3P1_c.c
Location:line 365, 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
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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
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18 *
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20 * License along with GROMACS; if not, see
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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_ElecRF_VdwNone_GeomW3P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_c
58 (t_nblist * gmx_restrict__restrict nlist,
59 rvec * gmx_restrict__restrict xx,
60 rvec * gmx_restrict__restrict ff,
61 t_forcerec * gmx_restrict__restrict fr,
62 t_mdatoms * gmx_restrict__restrict mdatoms,
63 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
64 t_nrnb * gmx_restrict__restrict nrnb)
65{
66 int i_shift_offset,i_coord_offset,j_coord_offset;
67 int j_index_start,j_index_end;
68 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
69 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
70 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
71 real *shiftvec,*fshift,*x,*f;
72 int vdwioffset0;
73 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 int vdwioffset1;
75 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 int vdwioffset2;
77 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 int vdwjidx0;
79 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
81 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
82 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
83 real velec,felec,velecsum,facel,crf,krf,krf2;
84 real *charge;
85
86 x = xx[0];
87 f = ff[0];
88
89 nri = nlist->nri;
90 iinr = nlist->iinr;
91 jindex = nlist->jindex;
92 jjnr = nlist->jjnr;
93 shiftidx = nlist->shift;
94 gid = nlist->gid;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = fr->epsfac;
98 charge = mdatoms->chargeA;
99 krf = fr->ic->k_rf;
100 krf2 = krf*2.0;
101 crf = fr->ic->c_rf;
102
103 /* Setup water-specific parameters */
104 inr = nlist->iinr[0];
105 iq0 = facel*charge[inr+0];
106 iq1 = facel*charge[inr+1];
107 iq2 = facel*charge[inr+2];
108
109 outeriter = 0;
110 inneriter = 0;
111
112 /* Start outer loop over neighborlists */
113 for(iidx=0; iidx<nri; iidx++)
114 {
115 /* Load shift vector for this list */
116 i_shift_offset = DIM3*shiftidx[iidx];
117 shX = shiftvec[i_shift_offset+XX0];
118 shY = shiftvec[i_shift_offset+YY1];
119 shZ = shiftvec[i_shift_offset+ZZ2];
120
121 /* Load limits for loop over neighbors */
122 j_index_start = jindex[iidx];
123 j_index_end = jindex[iidx+1];
124
125 /* Get outer coordinate index */
126 inr = iinr[iidx];
127 i_coord_offset = DIM3*inr;
128
129 /* Load i particle coords and add shift vector */
130 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
131 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
132 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
133 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
134 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
135 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
136 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
137 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
138 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
139
140 fix0 = 0.0;
141 fiy0 = 0.0;
142 fiz0 = 0.0;
143 fix1 = 0.0;
144 fiy1 = 0.0;
145 fiz1 = 0.0;
146 fix2 = 0.0;
147 fiy2 = 0.0;
148 fiz2 = 0.0;
149
150 /* Reset potential sums */
151 velecsum = 0.0;
152
153 /* Start inner kernel loop */
154 for(jidx=j_index_start; jidx<j_index_end; jidx++)
155 {
156 /* Get j neighbor index, and coordinate index */
157 jnr = jjnr[jidx];
158 j_coord_offset = DIM3*jnr;
159
160 /* load j atom coordinates */
161 jx0 = x[j_coord_offset+DIM3*0+XX0];
162 jy0 = x[j_coord_offset+DIM3*0+YY1];
163 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
164
165 /* Calculate displacement vector */
166 dx00 = ix0 - jx0;
167 dy00 = iy0 - jy0;
168 dz00 = iz0 - jz0;
169 dx10 = ix1 - jx0;
170 dy10 = iy1 - jy0;
171 dz10 = iz1 - jz0;
172 dx20 = ix2 - jx0;
173 dy20 = iy2 - jy0;
174 dz20 = iz2 - jz0;
175
176 /* Calculate squared distance and things based on it */
177 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
178 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
179 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
180
181 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
182 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
183 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
184
185 rinvsq00 = rinv00*rinv00;
186 rinvsq10 = rinv10*rinv10;
187 rinvsq20 = rinv20*rinv20;
188
189 /* Load parameters for j particles */
190 jq0 = charge[jnr+0];
191
192 /**************************
193 * CALCULATE INTERACTIONS *
194 **************************/
195
196 qq00 = iq0*jq0;
197
198 /* REACTION-FIELD ELECTROSTATICS */
199 velec = qq00*(rinv00+krf*rsq00-crf);
200 felec = qq00*(rinv00*rinvsq00-krf2);
201
202 /* Update potential sums from outer loop */
203 velecsum += velec;
204
205 fscal = felec;
206
207 /* Calculate temporary vectorial force */
208 tx = fscal*dx00;
209 ty = fscal*dy00;
210 tz = fscal*dz00;
211
212 /* Update vectorial force */
213 fix0 += tx;
214 fiy0 += ty;
215 fiz0 += tz;
216 f[j_coord_offset+DIM3*0+XX0] -= tx;
217 f[j_coord_offset+DIM3*0+YY1] -= ty;
218 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
219
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
223
224 qq10 = iq1*jq0;
225
226 /* REACTION-FIELD ELECTROSTATICS */
227 velec = qq10*(rinv10+krf*rsq10-crf);
228 felec = qq10*(rinv10*rinvsq10-krf2);
229
230 /* Update potential sums from outer loop */
231 velecsum += velec;
232
233 fscal = felec;
234
235 /* Calculate temporary vectorial force */
236 tx = fscal*dx10;
237 ty = fscal*dy10;
238 tz = fscal*dz10;
239
240 /* Update vectorial force */
241 fix1 += tx;
242 fiy1 += ty;
243 fiz1 += tz;
244 f[j_coord_offset+DIM3*0+XX0] -= tx;
245 f[j_coord_offset+DIM3*0+YY1] -= ty;
246 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
247
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
251
252 qq20 = iq2*jq0;
253
254 /* REACTION-FIELD ELECTROSTATICS */
255 velec = qq20*(rinv20+krf*rsq20-crf);
256 felec = qq20*(rinv20*rinvsq20-krf2);
257
258 /* Update potential sums from outer loop */
259 velecsum += velec;
260
261 fscal = felec;
262
263 /* Calculate temporary vectorial force */
264 tx = fscal*dx20;
265 ty = fscal*dy20;
266 tz = fscal*dz20;
267
268 /* Update vectorial force */
269 fix2 += tx;
270 fiy2 += ty;
271 fiz2 += tz;
272 f[j_coord_offset+DIM3*0+XX0] -= tx;
273 f[j_coord_offset+DIM3*0+YY1] -= ty;
274 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
275
276 /* Inner loop uses 96 flops */
277 }
278 /* End of innermost loop */
279
280 tx = ty = tz = 0;
281 f[i_coord_offset+DIM3*0+XX0] += fix0;
282 f[i_coord_offset+DIM3*0+YY1] += fiy0;
283 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
284 tx += fix0;
285 ty += fiy0;
286 tz += fiz0;
287 f[i_coord_offset+DIM3*1+XX0] += fix1;
288 f[i_coord_offset+DIM3*1+YY1] += fiy1;
289 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
290 tx += fix1;
291 ty += fiy1;
292 tz += fiz1;
293 f[i_coord_offset+DIM3*2+XX0] += fix2;
294 f[i_coord_offset+DIM3*2+YY1] += fiy2;
295 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
296 tx += fix2;
297 ty += fiy2;
298 tz += fiz2;
299 fshift[i_shift_offset+XX0] += tx;
300 fshift[i_shift_offset+YY1] += ty;
301 fshift[i_shift_offset+ZZ2] += tz;
302
303 ggid = gid[iidx];
304 /* Update potential energies */
305 kernel_data->energygrp_elec[ggid] += velecsum;
306
307 /* Increment number of inner iterations */
308 inneriter += j_index_end - j_index_start;
309
310 /* Outer loop uses 31 flops */
311 }
312
313 /* Increment number of outer iterations */
314 outeriter += nri;
315
316 /* Update outer/inner flops */
317
318 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*31 + inneriter
*96;
319}
320/*
321 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c
322 * Electrostatics interaction: ReactionField
323 * VdW interaction: None
324 * Geometry: Water3-Particle
325 * Calculate force/pot: Force
326 */
327void
328nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c
329 (t_nblist * gmx_restrict__restrict nlist,
330 rvec * gmx_restrict__restrict xx,
331 rvec * gmx_restrict__restrict ff,
332 t_forcerec * gmx_restrict__restrict fr,
333 t_mdatoms * gmx_restrict__restrict mdatoms,
334 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
335 t_nrnb * gmx_restrict__restrict nrnb)
336{
337 int i_shift_offset,i_coord_offset,j_coord_offset;
338 int j_index_start,j_index_end;
339 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
340 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
341 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
342 real *shiftvec,*fshift,*x,*f;
343 int vdwioffset0;
344 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
345 int vdwioffset1;
346 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
347 int vdwioffset2;
348 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
349 int vdwjidx0;
350 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
351 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
352 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
353 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
354 real velec,felec,velecsum,facel,crf,krf,krf2;
355 real *charge;
356
357 x = xx[0];
358 f = ff[0];
359
360 nri = nlist->nri;
361 iinr = nlist->iinr;
362 jindex = nlist->jindex;
363 jjnr = nlist->jjnr;
364 shiftidx = nlist->shift;
365 gid = nlist->gid;
Value stored to 'gid' is never read
366 shiftvec = fr->shift_vec[0];
367 fshift = fr->fshift[0];
368 facel = fr->epsfac;
369 charge = mdatoms->chargeA;
370 krf = fr->ic->k_rf;
371 krf2 = krf*2.0;
372 crf = fr->ic->c_rf;
373
374 /* Setup water-specific parameters */
375 inr = nlist->iinr[0];
376 iq0 = facel*charge[inr+0];
377 iq1 = facel*charge[inr+1];
378 iq2 = facel*charge[inr+2];
379
380 outeriter = 0;
381 inneriter = 0;
382
383 /* Start outer loop over neighborlists */
384 for(iidx=0; iidx<nri; iidx++)
385 {
386 /* Load shift vector for this list */
387 i_shift_offset = DIM3*shiftidx[iidx];
388 shX = shiftvec[i_shift_offset+XX0];
389 shY = shiftvec[i_shift_offset+YY1];
390 shZ = shiftvec[i_shift_offset+ZZ2];
391
392 /* Load limits for loop over neighbors */
393 j_index_start = jindex[iidx];
394 j_index_end = jindex[iidx+1];
395
396 /* Get outer coordinate index */
397 inr = iinr[iidx];
398 i_coord_offset = DIM3*inr;
399
400 /* Load i particle coords and add shift vector */
401 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
402 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
403 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
404 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
405 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
406 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
407 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
408 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
409 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
410
411 fix0 = 0.0;
412 fiy0 = 0.0;
413 fiz0 = 0.0;
414 fix1 = 0.0;
415 fiy1 = 0.0;
416 fiz1 = 0.0;
417 fix2 = 0.0;
418 fiy2 = 0.0;
419 fiz2 = 0.0;
420
421 /* Start inner kernel loop */
422 for(jidx=j_index_start; jidx<j_index_end; jidx++)
423 {
424 /* Get j neighbor index, and coordinate index */
425 jnr = jjnr[jidx];
426 j_coord_offset = DIM3*jnr;
427
428 /* load j atom coordinates */
429 jx0 = x[j_coord_offset+DIM3*0+XX0];
430 jy0 = x[j_coord_offset+DIM3*0+YY1];
431 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
432
433 /* Calculate displacement vector */
434 dx00 = ix0 - jx0;
435 dy00 = iy0 - jy0;
436 dz00 = iz0 - jz0;
437 dx10 = ix1 - jx0;
438 dy10 = iy1 - jy0;
439 dz10 = iz1 - jz0;
440 dx20 = ix2 - jx0;
441 dy20 = iy2 - jy0;
442 dz20 = iz2 - jz0;
443
444 /* Calculate squared distance and things based on it */
445 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
446 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
447 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
448
449 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
450 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
451 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
452
453 rinvsq00 = rinv00*rinv00;
454 rinvsq10 = rinv10*rinv10;
455 rinvsq20 = rinv20*rinv20;
456
457 /* Load parameters for j particles */
458 jq0 = charge[jnr+0];
459
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
463
464 qq00 = iq0*jq0;
465
466 /* REACTION-FIELD ELECTROSTATICS */
467 felec = qq00*(rinv00*rinvsq00-krf2);
468
469 fscal = felec;
470
471 /* Calculate temporary vectorial force */
472 tx = fscal*dx00;
473 ty = fscal*dy00;
474 tz = fscal*dz00;
475
476 /* Update vectorial force */
477 fix0 += tx;
478 fiy0 += ty;
479 fiz0 += tz;
480 f[j_coord_offset+DIM3*0+XX0] -= tx;
481 f[j_coord_offset+DIM3*0+YY1] -= ty;
482 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
483
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
487
488 qq10 = iq1*jq0;
489
490 /* REACTION-FIELD ELECTROSTATICS */
491 felec = qq10*(rinv10*rinvsq10-krf2);
492
493 fscal = felec;
494
495 /* Calculate temporary vectorial force */
496 tx = fscal*dx10;
497 ty = fscal*dy10;
498 tz = fscal*dz10;
499
500 /* Update vectorial force */
501 fix1 += tx;
502 fiy1 += ty;
503 fiz1 += tz;
504 f[j_coord_offset+DIM3*0+XX0] -= tx;
505 f[j_coord_offset+DIM3*0+YY1] -= ty;
506 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
507
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
511
512 qq20 = iq2*jq0;
513
514 /* REACTION-FIELD ELECTROSTATICS */
515 felec = qq20*(rinv20*rinvsq20-krf2);
516
517 fscal = felec;
518
519 /* Calculate temporary vectorial force */
520 tx = fscal*dx20;
521 ty = fscal*dy20;
522 tz = fscal*dz20;
523
524 /* Update vectorial force */
525 fix2 += tx;
526 fiy2 += ty;
527 fiz2 += tz;
528 f[j_coord_offset+DIM3*0+XX0] -= tx;
529 f[j_coord_offset+DIM3*0+YY1] -= ty;
530 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
531
532 /* Inner loop uses 81 flops */
533 }
534 /* End of innermost loop */
535
536 tx = ty = tz = 0;
537 f[i_coord_offset+DIM3*0+XX0] += fix0;
538 f[i_coord_offset+DIM3*0+YY1] += fiy0;
539 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
540 tx += fix0;
541 ty += fiy0;
542 tz += fiz0;
543 f[i_coord_offset+DIM3*1+XX0] += fix1;
544 f[i_coord_offset+DIM3*1+YY1] += fiy1;
545 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
546 tx += fix1;
547 ty += fiy1;
548 tz += fiz1;
549 f[i_coord_offset+DIM3*2+XX0] += fix2;
550 f[i_coord_offset+DIM3*2+YY1] += fiy2;
551 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
552 tx += fix2;
553 ty += fiy2;
554 tz += fiz2;
555 fshift[i_shift_offset+XX0] += tx;
556 fshift[i_shift_offset+YY1] += ty;
557 fshift[i_shift_offset+ZZ2] += tz;
558
559 /* Increment number of inner iterations */
560 inneriter += j_index_end - j_index_start;
561
562 /* Outer loop uses 30 flops */
563 }
564
565 /* Increment number of outer iterations */
566 outeriter += nri;
567
568 /* Update outer/inner flops */
569
570 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*30 + inneriter
*81;
571}