Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomW3P1_c.c
Location:line 362, 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
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
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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_VdwNone_GeomW3P1_VF_c
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: None
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCoul_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
100 /* Setup water-specific parameters */
101 inr = nlist->iinr[0];
102 iq0 = facel*charge[inr+0];
103 iq1 = facel*charge[inr+1];
104 iq2 = facel*charge[inr+2];
105
106 outeriter = 0;
107 inneriter = 0;
108
109 /* Start outer loop over neighborlists */
110 for(iidx=0; iidx<nri; iidx++)
111 {
112 /* Load shift vector for this list */
113 i_shift_offset = DIM3*shiftidx[iidx];
114 shX = shiftvec[i_shift_offset+XX0];
115 shY = shiftvec[i_shift_offset+YY1];
116 shZ = shiftvec[i_shift_offset+ZZ2];
117
118 /* Load limits for loop over neighbors */
119 j_index_start = jindex[iidx];
120 j_index_end = jindex[iidx+1];
121
122 /* Get outer coordinate index */
123 inr = iinr[iidx];
124 i_coord_offset = DIM3*inr;
125
126 /* Load i particle coords and add shift vector */
127 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
128 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
129 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
130 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
131 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
132 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
133 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
134 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
135 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
136
137 fix0 = 0.0;
138 fiy0 = 0.0;
139 fiz0 = 0.0;
140 fix1 = 0.0;
141 fiy1 = 0.0;
142 fiz1 = 0.0;
143 fix2 = 0.0;
144 fiy2 = 0.0;
145 fiz2 = 0.0;
146
147 /* Reset potential sums */
148 velecsum = 0.0;
149
150 /* Start inner kernel loop */
151 for(jidx=j_index_start; jidx<j_index_end; jidx++)
152 {
153 /* Get j neighbor index, and coordinate index */
154 jnr = jjnr[jidx];
155 j_coord_offset = DIM3*jnr;
156
157 /* load j atom coordinates */
158 jx0 = x[j_coord_offset+DIM3*0+XX0];
159 jy0 = x[j_coord_offset+DIM3*0+YY1];
160 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
161
162 /* Calculate displacement vector */
163 dx00 = ix0 - jx0;
164 dy00 = iy0 - jy0;
165 dz00 = iz0 - jz0;
166 dx10 = ix1 - jx0;
167 dy10 = iy1 - jy0;
168 dz10 = iz1 - jz0;
169 dx20 = ix2 - jx0;
170 dy20 = iy2 - jy0;
171 dz20 = iz2 - jz0;
172
173 /* Calculate squared distance and things based on it */
174 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
175 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
176 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
177
178 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
179 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
180 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
181
182 rinvsq00 = rinv00*rinv00;
183 rinvsq10 = rinv10*rinv10;
184 rinvsq20 = rinv20*rinv20;
185
186 /* Load parameters for j particles */
187 jq0 = charge[jnr+0];
188
189 /**************************
190 * CALCULATE INTERACTIONS *
191 **************************/
192
193 qq00 = iq0*jq0;
194
195 /* COULOMB ELECTROSTATICS */
196 velec = qq00*rinv00;
197 felec = velec*rinvsq00;
198
199 /* Update potential sums from outer loop */
200 velecsum += velec;
201
202 fscal = felec;
203
204 /* Calculate temporary vectorial force */
205 tx = fscal*dx00;
206 ty = fscal*dy00;
207 tz = fscal*dz00;
208
209 /* Update vectorial force */
210 fix0 += tx;
211 fiy0 += ty;
212 fiz0 += tz;
213 f[j_coord_offset+DIM3*0+XX0] -= tx;
214 f[j_coord_offset+DIM3*0+YY1] -= ty;
215 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
216
217 /**************************
218 * CALCULATE INTERACTIONS *
219 **************************/
220
221 qq10 = iq1*jq0;
222
223 /* COULOMB ELECTROSTATICS */
224 velec = qq10*rinv10;
225 felec = velec*rinvsq10;
226
227 /* Update potential sums from outer loop */
228 velecsum += velec;
229
230 fscal = felec;
231
232 /* Calculate temporary vectorial force */
233 tx = fscal*dx10;
234 ty = fscal*dy10;
235 tz = fscal*dz10;
236
237 /* Update vectorial force */
238 fix1 += tx;
239 fiy1 += ty;
240 fiz1 += tz;
241 f[j_coord_offset+DIM3*0+XX0] -= tx;
242 f[j_coord_offset+DIM3*0+YY1] -= ty;
243 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
244
245 /**************************
246 * CALCULATE INTERACTIONS *
247 **************************/
248
249 qq20 = iq2*jq0;
250
251 /* COULOMB ELECTROSTATICS */
252 velec = qq20*rinv20;
253 felec = velec*rinvsq20;
254
255 /* Update potential sums from outer loop */
256 velecsum += velec;
257
258 fscal = felec;
259
260 /* Calculate temporary vectorial force */
261 tx = fscal*dx20;
262 ty = fscal*dy20;
263 tz = fscal*dz20;
264
265 /* Update vectorial force */
266 fix2 += tx;
267 fiy2 += ty;
268 fiz2 += tz;
269 f[j_coord_offset+DIM3*0+XX0] -= tx;
270 f[j_coord_offset+DIM3*0+YY1] -= ty;
271 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
272
273 /* Inner loop uses 84 flops */
274 }
275 /* End of innermost loop */
276
277 tx = ty = tz = 0;
278 f[i_coord_offset+DIM3*0+XX0] += fix0;
279 f[i_coord_offset+DIM3*0+YY1] += fiy0;
280 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
281 tx += fix0;
282 ty += fiy0;
283 tz += fiz0;
284 f[i_coord_offset+DIM3*1+XX0] += fix1;
285 f[i_coord_offset+DIM3*1+YY1] += fiy1;
286 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
287 tx += fix1;
288 ty += fiy1;
289 tz += fiz1;
290 f[i_coord_offset+DIM3*2+XX0] += fix2;
291 f[i_coord_offset+DIM3*2+YY1] += fiy2;
292 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
293 tx += fix2;
294 ty += fiy2;
295 tz += fiz2;
296 fshift[i_shift_offset+XX0] += tx;
297 fshift[i_shift_offset+YY1] += ty;
298 fshift[i_shift_offset+ZZ2] += tz;
299
300 ggid = gid[iidx];
301 /* Update potential energies */
302 kernel_data->energygrp_elec[ggid] += velecsum;
303
304 /* Increment number of inner iterations */
305 inneriter += j_index_end - j_index_start;
306
307 /* Outer loop uses 31 flops */
308 }
309
310 /* Increment number of outer iterations */
311 outeriter += nri;
312
313 /* Update outer/inner flops */
314
315 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*84)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*31 + inneriter
*84;
316}
317/*
318 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_c
319 * Electrostatics interaction: Coulomb
320 * VdW interaction: None
321 * Geometry: Water3-Particle
322 * Calculate force/pot: Force
323 */
324void
325nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_c
326 (t_nblist * gmx_restrict__restrict nlist,
327 rvec * gmx_restrict__restrict xx,
328 rvec * gmx_restrict__restrict ff,
329 t_forcerec * gmx_restrict__restrict fr,
330 t_mdatoms * gmx_restrict__restrict mdatoms,
331 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
332 t_nrnb * gmx_restrict__restrict nrnb)
333{
334 int i_shift_offset,i_coord_offset,j_coord_offset;
335 int j_index_start,j_index_end;
336 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
337 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
338 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
339 real *shiftvec,*fshift,*x,*f;
340 int vdwioffset0;
341 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
342 int vdwioffset1;
343 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
344 int vdwioffset2;
345 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
346 int vdwjidx0;
347 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
348 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
349 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
350 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
351 real velec,felec,velecsum,facel,crf,krf,krf2;
352 real *charge;
353
354 x = xx[0];
355 f = ff[0];
356
357 nri = nlist->nri;
358 iinr = nlist->iinr;
359 jindex = nlist->jindex;
360 jjnr = nlist->jjnr;
361 shiftidx = nlist->shift;
362 gid = nlist->gid;
Value stored to 'gid' is never read
363 shiftvec = fr->shift_vec[0];
364 fshift = fr->fshift[0];
365 facel = fr->epsfac;
366 charge = mdatoms->chargeA;
367
368 /* Setup water-specific parameters */
369 inr = nlist->iinr[0];
370 iq0 = facel*charge[inr+0];
371 iq1 = facel*charge[inr+1];
372 iq2 = facel*charge[inr+2];
373
374 outeriter = 0;
375 inneriter = 0;
376
377 /* Start outer loop over neighborlists */
378 for(iidx=0; iidx<nri; iidx++)
379 {
380 /* Load shift vector for this list */
381 i_shift_offset = DIM3*shiftidx[iidx];
382 shX = shiftvec[i_shift_offset+XX0];
383 shY = shiftvec[i_shift_offset+YY1];
384 shZ = shiftvec[i_shift_offset+ZZ2];
385
386 /* Load limits for loop over neighbors */
387 j_index_start = jindex[iidx];
388 j_index_end = jindex[iidx+1];
389
390 /* Get outer coordinate index */
391 inr = iinr[iidx];
392 i_coord_offset = DIM3*inr;
393
394 /* Load i particle coords and add shift vector */
395 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
396 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
397 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
398 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
399 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
400 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
401 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
402 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
403 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
404
405 fix0 = 0.0;
406 fiy0 = 0.0;
407 fiz0 = 0.0;
408 fix1 = 0.0;
409 fiy1 = 0.0;
410 fiz1 = 0.0;
411 fix2 = 0.0;
412 fiy2 = 0.0;
413 fiz2 = 0.0;
414
415 /* Start inner kernel loop */
416 for(jidx=j_index_start; jidx<j_index_end; jidx++)
417 {
418 /* Get j neighbor index, and coordinate index */
419 jnr = jjnr[jidx];
420 j_coord_offset = DIM3*jnr;
421
422 /* load j atom coordinates */
423 jx0 = x[j_coord_offset+DIM3*0+XX0];
424 jy0 = x[j_coord_offset+DIM3*0+YY1];
425 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
426
427 /* Calculate displacement vector */
428 dx00 = ix0 - jx0;
429 dy00 = iy0 - jy0;
430 dz00 = iz0 - jz0;
431 dx10 = ix1 - jx0;
432 dy10 = iy1 - jy0;
433 dz10 = iz1 - jz0;
434 dx20 = ix2 - jx0;
435 dy20 = iy2 - jy0;
436 dz20 = iz2 - jz0;
437
438 /* Calculate squared distance and things based on it */
439 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
440 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
441 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
442
443 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
444 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
445 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
446
447 rinvsq00 = rinv00*rinv00;
448 rinvsq10 = rinv10*rinv10;
449 rinvsq20 = rinv20*rinv20;
450
451 /* Load parameters for j particles */
452 jq0 = charge[jnr+0];
453
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
457
458 qq00 = iq0*jq0;
459
460 /* COULOMB ELECTROSTATICS */
461 velec = qq00*rinv00;
462 felec = velec*rinvsq00;
463
464 fscal = felec;
465
466 /* Calculate temporary vectorial force */
467 tx = fscal*dx00;
468 ty = fscal*dy00;
469 tz = fscal*dz00;
470
471 /* Update vectorial force */
472 fix0 += tx;
473 fiy0 += ty;
474 fiz0 += tz;
475 f[j_coord_offset+DIM3*0+XX0] -= tx;
476 f[j_coord_offset+DIM3*0+YY1] -= ty;
477 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
478
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
482
483 qq10 = iq1*jq0;
484
485 /* COULOMB ELECTROSTATICS */
486 velec = qq10*rinv10;
487 felec = velec*rinvsq10;
488
489 fscal = felec;
490
491 /* Calculate temporary vectorial force */
492 tx = fscal*dx10;
493 ty = fscal*dy10;
494 tz = fscal*dz10;
495
496 /* Update vectorial force */
497 fix1 += tx;
498 fiy1 += ty;
499 fiz1 += tz;
500 f[j_coord_offset+DIM3*0+XX0] -= tx;
501 f[j_coord_offset+DIM3*0+YY1] -= ty;
502 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
503
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
507
508 qq20 = iq2*jq0;
509
510 /* COULOMB ELECTROSTATICS */
511 velec = qq20*rinv20;
512 felec = velec*rinvsq20;
513
514 fscal = felec;
515
516 /* Calculate temporary vectorial force */
517 tx = fscal*dx20;
518 ty = fscal*dy20;
519 tz = fscal*dz20;
520
521 /* Update vectorial force */
522 fix2 += tx;
523 fiy2 += ty;
524 fiz2 += tz;
525 f[j_coord_offset+DIM3*0+XX0] -= tx;
526 f[j_coord_offset+DIM3*0+YY1] -= ty;
527 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
528
529 /* Inner loop uses 81 flops */
530 }
531 /* End of innermost loop */
532
533 tx = ty = tz = 0;
534 f[i_coord_offset+DIM3*0+XX0] += fix0;
535 f[i_coord_offset+DIM3*0+YY1] += fiy0;
536 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
537 tx += fix0;
538 ty += fiy0;
539 tz += fiz0;
540 f[i_coord_offset+DIM3*1+XX0] += fix1;
541 f[i_coord_offset+DIM3*1+YY1] += fiy1;
542 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
543 tx += fix1;
544 ty += fiy1;
545 tz += fiz1;
546 f[i_coord_offset+DIM3*2+XX0] += fix2;
547 f[i_coord_offset+DIM3*2+YY1] += fiy2;
548 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
549 tx += fix2;
550 ty += fiy2;
551 tz += fiz2;
552 fshift[i_shift_offset+XX0] += tx;
553 fshift[i_shift_offset+YY1] += ty;
554 fshift[i_shift_offset+ZZ2] += tz;
555
556 /* Increment number of inner iterations */
557 inneriter += j_index_end - j_index_start;
558
559 /* Outer loop uses 30 flops */
560 }
561
562 /* Increment number of outer iterations */
563 outeriter += nri;
564
565 /* Update outer/inner flops */
566
567 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*30 + inneriter
*81;
568}