Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_c.c
Location:line 703, column 5
Description:Value stored to 'crf' 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
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13 *
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15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
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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_GeomW3W3_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecRFCut_VdwCSTab_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 int nvdwtype;
96 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
97 int *vdwtype;
98 real *vdwparam;
99 int vfitab;
100 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
101 real *vftab;
102
103 x = xx[0];
104 f = ff[0];
105
106 nri = nlist->nri;
107 iinr = nlist->iinr;
108 jindex = nlist->jindex;
109 jjnr = nlist->jjnr;
110 shiftidx = nlist->shift;
111 gid = nlist->gid;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = fr->epsfac;
115 charge = mdatoms->chargeA;
116 krf = fr->ic->k_rf;
117 krf2 = krf*2.0;
118 crf = fr->ic->c_rf;
119 nvdwtype = fr->ntype;
120 vdwparam = fr->nbfp;
121 vdwtype = mdatoms->typeA;
122
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = kernel_data->table_vdw->scale;
125
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = facel*charge[inr+0];
129 iq1 = facel*charge[inr+1];
130 iq2 = facel*charge[inr+2];
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
132
133 jq0 = charge[inr+0];
134 jq1 = charge[inr+1];
135 jq2 = charge[inr+2];
136 vdwjidx0 = 2*vdwtype[inr+0];
137 qq00 = iq0*jq0;
138 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
139 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
140 qq01 = iq0*jq1;
141 qq02 = iq0*jq2;
142 qq10 = iq1*jq0;
143 qq11 = iq1*jq1;
144 qq12 = iq1*jq2;
145 qq20 = iq2*jq0;
146 qq21 = iq2*jq1;
147 qq22 = iq2*jq2;
148
149 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
150 rcutoff = fr->rcoulomb;
151 rcutoff2 = rcutoff*rcutoff;
152
153 outeriter = 0;
154 inneriter = 0;
155
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
158 {
159 /* Load shift vector for this list */
160 i_shift_offset = DIM3*shiftidx[iidx];
161 shX = shiftvec[i_shift_offset+XX0];
162 shY = shiftvec[i_shift_offset+YY1];
163 shZ = shiftvec[i_shift_offset+ZZ2];
164
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
168
169 /* Get outer coordinate index */
170 inr = iinr[iidx];
171 i_coord_offset = DIM3*inr;
172
173 /* Load i particle coords and add shift vector */
174 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
175 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
176 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
177 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
178 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
179 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
180 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
181 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
182 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
183
184 fix0 = 0.0;
185 fiy0 = 0.0;
186 fiz0 = 0.0;
187 fix1 = 0.0;
188 fiy1 = 0.0;
189 fiz1 = 0.0;
190 fix2 = 0.0;
191 fiy2 = 0.0;
192 fiz2 = 0.0;
193
194 /* Reset potential sums */
195 velecsum = 0.0;
196 vvdwsum = 0.0;
197
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end; jidx++)
200 {
201 /* Get j neighbor index, and coordinate index */
202 jnr = jjnr[jidx];
203 j_coord_offset = DIM3*jnr;
204
205 /* load j atom coordinates */
206 jx0 = x[j_coord_offset+DIM3*0+XX0];
207 jy0 = x[j_coord_offset+DIM3*0+YY1];
208 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
209 jx1 = x[j_coord_offset+DIM3*1+XX0];
210 jy1 = x[j_coord_offset+DIM3*1+YY1];
211 jz1 = x[j_coord_offset+DIM3*1+ZZ2];
212 jx2 = x[j_coord_offset+DIM3*2+XX0];
213 jy2 = x[j_coord_offset+DIM3*2+YY1];
214 jz2 = x[j_coord_offset+DIM3*2+ZZ2];
215
216 /* Calculate displacement vector */
217 dx00 = ix0 - jx0;
218 dy00 = iy0 - jy0;
219 dz00 = iz0 - jz0;
220 dx01 = ix0 - jx1;
221 dy01 = iy0 - jy1;
222 dz01 = iz0 - jz1;
223 dx02 = ix0 - jx2;
224 dy02 = iy0 - jy2;
225 dz02 = iz0 - jz2;
226 dx10 = ix1 - jx0;
227 dy10 = iy1 - jy0;
228 dz10 = iz1 - jz0;
229 dx11 = ix1 - jx1;
230 dy11 = iy1 - jy1;
231 dz11 = iz1 - jz1;
232 dx12 = ix1 - jx2;
233 dy12 = iy1 - jy2;
234 dz12 = iz1 - jz2;
235 dx20 = ix2 - jx0;
236 dy20 = iy2 - jy0;
237 dz20 = iz2 - jz0;
238 dx21 = ix2 - jx1;
239 dy21 = iy2 - jy1;
240 dz21 = iz2 - jz1;
241 dx22 = ix2 - jx2;
242 dy22 = iy2 - jy2;
243 dz22 = iz2 - jz2;
244
245 /* Calculate squared distance and things based on it */
246 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
247 rsq01 = dx01*dx01+dy01*dy01+dz01*dz01;
248 rsq02 = dx02*dx02+dy02*dy02+dz02*dz02;
249 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
250 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
251 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
252 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
253 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
254 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
255
256 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
257 rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01);
258 rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02);
259 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
260 rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11);
261 rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12);
262 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
263 rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21);
264 rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22);
265
266 rinvsq00 = rinv00*rinv00;
267 rinvsq01 = rinv01*rinv01;
268 rinvsq02 = rinv02*rinv02;
269 rinvsq10 = rinv10*rinv10;
270 rinvsq11 = rinv11*rinv11;
271 rinvsq12 = rinv12*rinv12;
272 rinvsq20 = rinv20*rinv20;
273 rinvsq21 = rinv21*rinv21;
274 rinvsq22 = rinv22*rinv22;
275
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
279
280 if (rsq00<rcutoff2)
281 {
282
283 r00 = rsq00*rinv00;
284
285 /* Calculate table index by multiplying r with table scale and truncate to integer */
286 rt = r00*vftabscale;
287 vfitab = rt;
288 vfeps = rt-vfitab;
289 vfitab = 2*4*vfitab;
290
291 /* REACTION-FIELD ELECTROSTATICS */
292 velec = qq00*(rinv00+krf*rsq00-crf);
293 felec = qq00*(rinv00*rinvsq00-krf2);
294
295 /* CUBIC SPLINE TABLE DISPERSION */
296 vfitab += 0;
297 Y = vftab[vfitab];
298 F = vftab[vfitab+1];
299 Geps = vfeps*vftab[vfitab+2];
300 Heps2 = vfeps*vfeps*vftab[vfitab+3];
301 Fp = F+Geps+Heps2;
302 VV = Y+vfeps*Fp;
303 vvdw6 = c6_00*VV;
304 FF = Fp+Geps+2.0*Heps2;
305 fvdw6 = c6_00*FF;
306
307 /* CUBIC SPLINE TABLE REPULSION */
308 Y = vftab[vfitab+4];
309 F = vftab[vfitab+5];
310 Geps = vfeps*vftab[vfitab+6];
311 Heps2 = vfeps*vfeps*vftab[vfitab+7];
312 Fp = F+Geps+Heps2;
313 VV = Y+vfeps*Fp;
314 vvdw12 = c12_00*VV;
315 FF = Fp+Geps+2.0*Heps2;
316 fvdw12 = c12_00*FF;
317 vvdw = vvdw12+vvdw6;
318 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
319
320 /* Update potential sums from outer loop */
321 velecsum += velec;
322 vvdwsum += vvdw;
323
324 fscal = felec+fvdw;
325
326 /* Calculate temporary vectorial force */
327 tx = fscal*dx00;
328 ty = fscal*dy00;
329 tz = fscal*dz00;
330
331 /* Update vectorial force */
332 fix0 += tx;
333 fiy0 += ty;
334 fiz0 += tz;
335 f[j_coord_offset+DIM3*0+XX0] -= tx;
336 f[j_coord_offset+DIM3*0+YY1] -= ty;
337 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
338
339 }
340
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
344
345 if (rsq01<rcutoff2)
346 {
347
348 /* REACTION-FIELD ELECTROSTATICS */
349 velec = qq01*(rinv01+krf*rsq01-crf);
350 felec = qq01*(rinv01*rinvsq01-krf2);
351
352 /* Update potential sums from outer loop */
353 velecsum += velec;
354
355 fscal = felec;
356
357 /* Calculate temporary vectorial force */
358 tx = fscal*dx01;
359 ty = fscal*dy01;
360 tz = fscal*dz01;
361
362 /* Update vectorial force */
363 fix0 += tx;
364 fiy0 += ty;
365 fiz0 += tz;
366 f[j_coord_offset+DIM3*1+XX0] -= tx;
367 f[j_coord_offset+DIM3*1+YY1] -= ty;
368 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
369
370 }
371
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
375
376 if (rsq02<rcutoff2)
377 {
378
379 /* REACTION-FIELD ELECTROSTATICS */
380 velec = qq02*(rinv02+krf*rsq02-crf);
381 felec = qq02*(rinv02*rinvsq02-krf2);
382
383 /* Update potential sums from outer loop */
384 velecsum += velec;
385
386 fscal = felec;
387
388 /* Calculate temporary vectorial force */
389 tx = fscal*dx02;
390 ty = fscal*dy02;
391 tz = fscal*dz02;
392
393 /* Update vectorial force */
394 fix0 += tx;
395 fiy0 += ty;
396 fiz0 += tz;
397 f[j_coord_offset+DIM3*2+XX0] -= tx;
398 f[j_coord_offset+DIM3*2+YY1] -= ty;
399 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
400
401 }
402
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
406
407 if (rsq10<rcutoff2)
408 {
409
410 /* REACTION-FIELD ELECTROSTATICS */
411 velec = qq10*(rinv10+krf*rsq10-crf);
412 felec = qq10*(rinv10*rinvsq10-krf2);
413
414 /* Update potential sums from outer loop */
415 velecsum += velec;
416
417 fscal = felec;
418
419 /* Calculate temporary vectorial force */
420 tx = fscal*dx10;
421 ty = fscal*dy10;
422 tz = fscal*dz10;
423
424 /* Update vectorial force */
425 fix1 += tx;
426 fiy1 += ty;
427 fiz1 += tz;
428 f[j_coord_offset+DIM3*0+XX0] -= tx;
429 f[j_coord_offset+DIM3*0+YY1] -= ty;
430 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
431
432 }
433
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
437
438 if (rsq11<rcutoff2)
439 {
440
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = qq11*(rinv11+krf*rsq11-crf);
443 felec = qq11*(rinv11*rinvsq11-krf2);
444
445 /* Update potential sums from outer loop */
446 velecsum += velec;
447
448 fscal = felec;
449
450 /* Calculate temporary vectorial force */
451 tx = fscal*dx11;
452 ty = fscal*dy11;
453 tz = fscal*dz11;
454
455 /* Update vectorial force */
456 fix1 += tx;
457 fiy1 += ty;
458 fiz1 += tz;
459 f[j_coord_offset+DIM3*1+XX0] -= tx;
460 f[j_coord_offset+DIM3*1+YY1] -= ty;
461 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
462
463 }
464
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
468
469 if (rsq12<rcutoff2)
470 {
471
472 /* REACTION-FIELD ELECTROSTATICS */
473 velec = qq12*(rinv12+krf*rsq12-crf);
474 felec = qq12*(rinv12*rinvsq12-krf2);
475
476 /* Update potential sums from outer loop */
477 velecsum += velec;
478
479 fscal = felec;
480
481 /* Calculate temporary vectorial force */
482 tx = fscal*dx12;
483 ty = fscal*dy12;
484 tz = fscal*dz12;
485
486 /* Update vectorial force */
487 fix1 += tx;
488 fiy1 += ty;
489 fiz1 += tz;
490 f[j_coord_offset+DIM3*2+XX0] -= tx;
491 f[j_coord_offset+DIM3*2+YY1] -= ty;
492 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
493
494 }
495
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
499
500 if (rsq20<rcutoff2)
501 {
502
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = qq20*(rinv20+krf*rsq20-crf);
505 felec = qq20*(rinv20*rinvsq20-krf2);
506
507 /* Update potential sums from outer loop */
508 velecsum += velec;
509
510 fscal = felec;
511
512 /* Calculate temporary vectorial force */
513 tx = fscal*dx20;
514 ty = fscal*dy20;
515 tz = fscal*dz20;
516
517 /* Update vectorial force */
518 fix2 += tx;
519 fiy2 += ty;
520 fiz2 += 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
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
530
531 if (rsq21<rcutoff2)
532 {
533
534 /* REACTION-FIELD ELECTROSTATICS */
535 velec = qq21*(rinv21+krf*rsq21-crf);
536 felec = qq21*(rinv21*rinvsq21-krf2);
537
538 /* Update potential sums from outer loop */
539 velecsum += velec;
540
541 fscal = felec;
542
543 /* Calculate temporary vectorial force */
544 tx = fscal*dx21;
545 ty = fscal*dy21;
546 tz = fscal*dz21;
547
548 /* Update vectorial force */
549 fix2 += tx;
550 fiy2 += ty;
551 fiz2 += tz;
552 f[j_coord_offset+DIM3*1+XX0] -= tx;
553 f[j_coord_offset+DIM3*1+YY1] -= ty;
554 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
555
556 }
557
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
561
562 if (rsq22<rcutoff2)
563 {
564
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = qq22*(rinv22+krf*rsq22-crf);
567 felec = qq22*(rinv22*rinvsq22-krf2);
568
569 /* Update potential sums from outer loop */
570 velecsum += velec;
571
572 fscal = felec;
573
574 /* Calculate temporary vectorial force */
575 tx = fscal*dx22;
576 ty = fscal*dy22;
577 tz = fscal*dz22;
578
579 /* Update vectorial force */
580 fix2 += tx;
581 fiy2 += ty;
582 fiz2 += tz;
583 f[j_coord_offset+DIM3*2+XX0] -= tx;
584 f[j_coord_offset+DIM3*2+YY1] -= ty;
585 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
586
587 }
588
589 /* Inner loop uses 313 flops */
590 }
591 /* End of innermost loop */
592
593 tx = ty = tz = 0;
594 f[i_coord_offset+DIM3*0+XX0] += fix0;
595 f[i_coord_offset+DIM3*0+YY1] += fiy0;
596 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
597 tx += fix0;
598 ty += fiy0;
599 tz += fiz0;
600 f[i_coord_offset+DIM3*1+XX0] += fix1;
601 f[i_coord_offset+DIM3*1+YY1] += fiy1;
602 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
603 tx += fix1;
604 ty += fiy1;
605 tz += fiz1;
606 f[i_coord_offset+DIM3*2+XX0] += fix2;
607 f[i_coord_offset+DIM3*2+YY1] += fiy2;
608 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
609 tx += fix2;
610 ty += fiy2;
611 tz += fiz2;
612 fshift[i_shift_offset+XX0] += tx;
613 fshift[i_shift_offset+YY1] += ty;
614 fshift[i_shift_offset+ZZ2] += tz;
615
616 ggid = gid[iidx];
617 /* Update potential energies */
618 kernel_data->energygrp_elec[ggid] += velecsum;
619 kernel_data->energygrp_vdw[ggid] += vvdwsum;
620
621 /* Increment number of inner iterations */
622 inneriter += j_index_end - j_index_start;
623
624 /* Outer loop uses 32 flops */
625 }
626
627 /* Increment number of outer iterations */
628 outeriter += nri;
629
630 /* Update outer/inner flops */
631
632 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*313)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 +
inneriter*313;
633}
634/*
635 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c
636 * Electrostatics interaction: ReactionField
637 * VdW interaction: CubicSplineTable
638 * Geometry: Water3-Water3
639 * Calculate force/pot: Force
640 */
641void
642nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c
643 (t_nblist * gmx_restrict__restrict nlist,
644 rvec * gmx_restrict__restrict xx,
645 rvec * gmx_restrict__restrict ff,
646 t_forcerec * gmx_restrict__restrict fr,
647 t_mdatoms * gmx_restrict__restrict mdatoms,
648 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
649 t_nrnb * gmx_restrict__restrict nrnb)
650{
651 int i_shift_offset,i_coord_offset,j_coord_offset;
652 int j_index_start,j_index_end;
653 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
654 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
655 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
656 real *shiftvec,*fshift,*x,*f;
657 int vdwioffset0;
658 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
659 int vdwioffset1;
660 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
661 int vdwioffset2;
662 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
663 int vdwjidx0;
664 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
665 int vdwjidx1;
666 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
667 int vdwjidx2;
668 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
669 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
670 real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
671 real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
672 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
673 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
674 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
675 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
676 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
677 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
678 real velec,felec,velecsum,facel,crf,krf,krf2;
679 real *charge;
680 int nvdwtype;
681 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
682 int *vdwtype;
683 real *vdwparam;
684 int vfitab;
685 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
686 real *vftab;
687
688 x = xx[0];
689 f = ff[0];
690
691 nri = nlist->nri;
692 iinr = nlist->iinr;
693 jindex = nlist->jindex;
694 jjnr = nlist->jjnr;
695 shiftidx = nlist->shift;
696 gid = nlist->gid;
697 shiftvec = fr->shift_vec[0];
698 fshift = fr->fshift[0];
699 facel = fr->epsfac;
700 charge = mdatoms->chargeA;
701 krf = fr->ic->k_rf;
702 krf2 = krf*2.0;
703 crf = fr->ic->c_rf;
Value stored to 'crf' is never read
704 nvdwtype = fr->ntype;
705 vdwparam = fr->nbfp;
706 vdwtype = mdatoms->typeA;
707
708 vftab = kernel_data->table_vdw->data;
709 vftabscale = kernel_data->table_vdw->scale;
710
711 /* Setup water-specific parameters */
712 inr = nlist->iinr[0];
713 iq0 = facel*charge[inr+0];
714 iq1 = facel*charge[inr+1];
715 iq2 = facel*charge[inr+2];
716 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
717
718 jq0 = charge[inr+0];
719 jq1 = charge[inr+1];
720 jq2 = charge[inr+2];
721 vdwjidx0 = 2*vdwtype[inr+0];
722 qq00 = iq0*jq0;
723 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
724 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
725 qq01 = iq0*jq1;
726 qq02 = iq0*jq2;
727 qq10 = iq1*jq0;
728 qq11 = iq1*jq1;
729 qq12 = iq1*jq2;
730 qq20 = iq2*jq0;
731 qq21 = iq2*jq1;
732 qq22 = iq2*jq2;
733
734 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
735 rcutoff = fr->rcoulomb;
736 rcutoff2 = rcutoff*rcutoff;
737
738 outeriter = 0;
739 inneriter = 0;
740
741 /* Start outer loop over neighborlists */
742 for(iidx=0; iidx<nri; iidx++)
743 {
744 /* Load shift vector for this list */
745 i_shift_offset = DIM3*shiftidx[iidx];
746 shX = shiftvec[i_shift_offset+XX0];
747 shY = shiftvec[i_shift_offset+YY1];
748 shZ = shiftvec[i_shift_offset+ZZ2];
749
750 /* Load limits for loop over neighbors */
751 j_index_start = jindex[iidx];
752 j_index_end = jindex[iidx+1];
753
754 /* Get outer coordinate index */
755 inr = iinr[iidx];
756 i_coord_offset = DIM3*inr;
757
758 /* Load i particle coords and add shift vector */
759 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
760 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
761 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
762 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
763 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
764 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
765 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
766 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
767 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
768
769 fix0 = 0.0;
770 fiy0 = 0.0;
771 fiz0 = 0.0;
772 fix1 = 0.0;
773 fiy1 = 0.0;
774 fiz1 = 0.0;
775 fix2 = 0.0;
776 fiy2 = 0.0;
777 fiz2 = 0.0;
778
779 /* Start inner kernel loop */
780 for(jidx=j_index_start; jidx<j_index_end; jidx++)
781 {
782 /* Get j neighbor index, and coordinate index */
783 jnr = jjnr[jidx];
784 j_coord_offset = DIM3*jnr;
785
786 /* load j atom coordinates */
787 jx0 = x[j_coord_offset+DIM3*0+XX0];
788 jy0 = x[j_coord_offset+DIM3*0+YY1];
789 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
790 jx1 = x[j_coord_offset+DIM3*1+XX0];
791 jy1 = x[j_coord_offset+DIM3*1+YY1];
792 jz1 = x[j_coord_offset+DIM3*1+ZZ2];
793 jx2 = x[j_coord_offset+DIM3*2+XX0];
794 jy2 = x[j_coord_offset+DIM3*2+YY1];
795 jz2 = x[j_coord_offset+DIM3*2+ZZ2];
796
797 /* Calculate displacement vector */
798 dx00 = ix0 - jx0;
799 dy00 = iy0 - jy0;
800 dz00 = iz0 - jz0;
801 dx01 = ix0 - jx1;
802 dy01 = iy0 - jy1;
803 dz01 = iz0 - jz1;
804 dx02 = ix0 - jx2;
805 dy02 = iy0 - jy2;
806 dz02 = iz0 - jz2;
807 dx10 = ix1 - jx0;
808 dy10 = iy1 - jy0;
809 dz10 = iz1 - jz0;
810 dx11 = ix1 - jx1;
811 dy11 = iy1 - jy1;
812 dz11 = iz1 - jz1;
813 dx12 = ix1 - jx2;
814 dy12 = iy1 - jy2;
815 dz12 = iz1 - jz2;
816 dx20 = ix2 - jx0;
817 dy20 = iy2 - jy0;
818 dz20 = iz2 - jz0;
819 dx21 = ix2 - jx1;
820 dy21 = iy2 - jy1;
821 dz21 = iz2 - jz1;
822 dx22 = ix2 - jx2;
823 dy22 = iy2 - jy2;
824 dz22 = iz2 - jz2;
825
826 /* Calculate squared distance and things based on it */
827 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
828 rsq01 = dx01*dx01+dy01*dy01+dz01*dz01;
829 rsq02 = dx02*dx02+dy02*dy02+dz02*dz02;
830 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
831 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
832 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
833 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
834 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
835 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
836
837 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
838 rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01);
839 rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02);
840 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
841 rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11);
842 rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12);
843 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
844 rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21);
845 rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22);
846
847 rinvsq00 = rinv00*rinv00;
848 rinvsq01 = rinv01*rinv01;
849 rinvsq02 = rinv02*rinv02;
850 rinvsq10 = rinv10*rinv10;
851 rinvsq11 = rinv11*rinv11;
852 rinvsq12 = rinv12*rinv12;
853 rinvsq20 = rinv20*rinv20;
854 rinvsq21 = rinv21*rinv21;
855 rinvsq22 = rinv22*rinv22;
856
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
860
861 if (rsq00<rcutoff2)
862 {
863
864 r00 = rsq00*rinv00;
865
866 /* Calculate table index by multiplying r with table scale and truncate to integer */
867 rt = r00*vftabscale;
868 vfitab = rt;
869 vfeps = rt-vfitab;
870 vfitab = 2*4*vfitab;
871
872 /* REACTION-FIELD ELECTROSTATICS */
873 felec = qq00*(rinv00*rinvsq00-krf2);
874
875 /* CUBIC SPLINE TABLE DISPERSION */
876 vfitab += 0;
877 F = vftab[vfitab+1];
878 Geps = vfeps*vftab[vfitab+2];
879 Heps2 = vfeps*vfeps*vftab[vfitab+3];
880 Fp = F+Geps+Heps2;
881 FF = Fp+Geps+2.0*Heps2;
882 fvdw6 = c6_00*FF;
883
884 /* CUBIC SPLINE TABLE REPULSION */
885 F = vftab[vfitab+5];
886 Geps = vfeps*vftab[vfitab+6];
887 Heps2 = vfeps*vfeps*vftab[vfitab+7];
888 Fp = F+Geps+Heps2;
889 FF = Fp+Geps+2.0*Heps2;
890 fvdw12 = c12_00*FF;
891 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
892
893 fscal = felec+fvdw;
894
895 /* Calculate temporary vectorial force */
896 tx = fscal*dx00;
897 ty = fscal*dy00;
898 tz = fscal*dz00;
899
900 /* Update vectorial force */
901 fix0 += tx;
902 fiy0 += ty;
903 fiz0 += tz;
904 f[j_coord_offset+DIM3*0+XX0] -= tx;
905 f[j_coord_offset+DIM3*0+YY1] -= ty;
906 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
907
908 }
909
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
913
914 if (rsq01<rcutoff2)
915 {
916
917 /* REACTION-FIELD ELECTROSTATICS */
918 felec = qq01*(rinv01*rinvsq01-krf2);
919
920 fscal = felec;
921
922 /* Calculate temporary vectorial force */
923 tx = fscal*dx01;
924 ty = fscal*dy01;
925 tz = fscal*dz01;
926
927 /* Update vectorial force */
928 fix0 += tx;
929 fiy0 += ty;
930 fiz0 += tz;
931 f[j_coord_offset+DIM3*1+XX0] -= tx;
932 f[j_coord_offset+DIM3*1+YY1] -= ty;
933 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
934
935 }
936
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
940
941 if (rsq02<rcutoff2)
942 {
943
944 /* REACTION-FIELD ELECTROSTATICS */
945 felec = qq02*(rinv02*rinvsq02-krf2);
946
947 fscal = felec;
948
949 /* Calculate temporary vectorial force */
950 tx = fscal*dx02;
951 ty = fscal*dy02;
952 tz = fscal*dz02;
953
954 /* Update vectorial force */
955 fix0 += tx;
956 fiy0 += ty;
957 fiz0 += tz;
958 f[j_coord_offset+DIM3*2+XX0] -= tx;
959 f[j_coord_offset+DIM3*2+YY1] -= ty;
960 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
961
962 }
963
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
967
968 if (rsq10<rcutoff2)
969 {
970
971 /* REACTION-FIELD ELECTROSTATICS */
972 felec = qq10*(rinv10*rinvsq10-krf2);
973
974 fscal = felec;
975
976 /* Calculate temporary vectorial force */
977 tx = fscal*dx10;
978 ty = fscal*dy10;
979 tz = fscal*dz10;
980
981 /* Update vectorial force */
982 fix1 += tx;
983 fiy1 += ty;
984 fiz1 += tz;
985 f[j_coord_offset+DIM3*0+XX0] -= tx;
986 f[j_coord_offset+DIM3*0+YY1] -= ty;
987 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
988
989 }
990
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
994
995 if (rsq11<rcutoff2)
996 {
997
998 /* REACTION-FIELD ELECTROSTATICS */
999 felec = qq11*(rinv11*rinvsq11-krf2);
1000
1001 fscal = felec;
1002
1003 /* Calculate temporary vectorial force */
1004 tx = fscal*dx11;
1005 ty = fscal*dy11;
1006 tz = fscal*dz11;
1007
1008 /* Update vectorial force */
1009 fix1 += tx;
1010 fiy1 += ty;
1011 fiz1 += tz;
1012 f[j_coord_offset+DIM3*1+XX0] -= tx;
1013 f[j_coord_offset+DIM3*1+YY1] -= ty;
1014 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
1015
1016 }
1017
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1021
1022 if (rsq12<rcutoff2)
1023 {
1024
1025 /* REACTION-FIELD ELECTROSTATICS */
1026 felec = qq12*(rinv12*rinvsq12-krf2);
1027
1028 fscal = felec;
1029
1030 /* Calculate temporary vectorial force */
1031 tx = fscal*dx12;
1032 ty = fscal*dy12;
1033 tz = fscal*dz12;
1034
1035 /* Update vectorial force */
1036 fix1 += tx;
1037 fiy1 += ty;
1038 fiz1 += tz;
1039 f[j_coord_offset+DIM3*2+XX0] -= tx;
1040 f[j_coord_offset+DIM3*2+YY1] -= ty;
1041 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
1042
1043 }
1044
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1048
1049 if (rsq20<rcutoff2)
1050 {
1051
1052 /* REACTION-FIELD ELECTROSTATICS */
1053 felec = qq20*(rinv20*rinvsq20-krf2);
1054
1055 fscal = felec;
1056
1057 /* Calculate temporary vectorial force */
1058 tx = fscal*dx20;
1059 ty = fscal*dy20;
1060 tz = fscal*dz20;
1061
1062 /* Update vectorial force */
1063 fix2 += tx;
1064 fiy2 += ty;
1065 fiz2 += tz;
1066 f[j_coord_offset+DIM3*0+XX0] -= tx;
1067 f[j_coord_offset+DIM3*0+YY1] -= ty;
1068 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
1069
1070 }
1071
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1075
1076 if (rsq21<rcutoff2)
1077 {
1078
1079 /* REACTION-FIELD ELECTROSTATICS */
1080 felec = qq21*(rinv21*rinvsq21-krf2);
1081
1082 fscal = felec;
1083
1084 /* Calculate temporary vectorial force */
1085 tx = fscal*dx21;
1086 ty = fscal*dy21;
1087 tz = fscal*dz21;
1088
1089 /* Update vectorial force */
1090 fix2 += tx;
1091 fiy2 += ty;
1092 fiz2 += tz;
1093 f[j_coord_offset+DIM3*1+XX0] -= tx;
1094 f[j_coord_offset+DIM3*1+YY1] -= ty;
1095 f[j_coord_offset+DIM3*1+ZZ2] -= tz;
1096
1097 }
1098
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1102
1103 if (rsq22<rcutoff2)
1104 {
1105
1106 /* REACTION-FIELD ELECTROSTATICS */
1107 felec = qq22*(rinv22*rinvsq22-krf2);
1108
1109 fscal = felec;
1110
1111 /* Calculate temporary vectorial force */
1112 tx = fscal*dx22;
1113 ty = fscal*dy22;
1114 tz = fscal*dz22;
1115
1116 /* Update vectorial force */
1117 fix2 += tx;
1118 fiy2 += ty;
1119 fiz2 += tz;
1120 f[j_coord_offset+DIM3*2+XX0] -= tx;
1121 f[j_coord_offset+DIM3*2+YY1] -= ty;
1122 f[j_coord_offset+DIM3*2+ZZ2] -= tz;
1123
1124 }
1125
1126 /* Inner loop uses 260 flops */
1127 }
1128 /* End of innermost loop */
1129
1130 tx = ty = tz = 0;
1131 f[i_coord_offset+DIM3*0+XX0] += fix0;
1132 f[i_coord_offset+DIM3*0+YY1] += fiy0;
1133 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
1134 tx += fix0;
1135 ty += fiy0;
1136 tz += fiz0;
1137 f[i_coord_offset+DIM3*1+XX0] += fix1;
1138 f[i_coord_offset+DIM3*1+YY1] += fiy1;
1139 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
1140 tx += fix1;
1141 ty += fiy1;
1142 tz += fiz1;
1143 f[i_coord_offset+DIM3*2+XX0] += fix2;
1144 f[i_coord_offset+DIM3*2+YY1] += fiy2;
1145 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
1146 tx += fix2;
1147 ty += fiy2;
1148 tz += fiz2;
1149 fshift[i_shift_offset+XX0] += tx;
1150 fshift[i_shift_offset+YY1] += ty;
1151 fshift[i_shift_offset+ZZ2] += tz;
1152
1153 /* Increment number of inner iterations */
1154 inneriter += j_index_end - j_index_start;
1155
1156 /* Outer loop uses 30 flops */
1157 }
1158
1159 /* Increment number of outer iterations */
1160 outeriter += nri;
1161
1162 /* Update outer/inner flops */
1163
1164 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*260)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter
*260;
1165}