Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_c.c
Location:line 567, column 5
Description:Value stored to 'sh_ewald' 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_ElecEwSw_VdwLJSw_GeomW4P1_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_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 vdwioffset3;
79 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0;
81 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
83 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
84 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
85 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
86 real velec,felec,velecsum,facel,crf,krf,krf2;
87 real *charge;
88 int nvdwtype;
89 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
90 int *vdwtype;
91 real *vdwparam;
92 int ewitab;
93 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
94 real *ewtab;
95 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
96
97 x = xx[0];
98 f = ff[0];
99
100 nri = nlist->nri;
101 iinr = nlist->iinr;
102 jindex = nlist->jindex;
103 jjnr = nlist->jjnr;
104 shiftidx = nlist->shift;
105 gid = nlist->gid;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = fr->epsfac;
109 charge = mdatoms->chargeA;
110 nvdwtype = fr->ntype;
111 vdwparam = fr->nbfp;
112 vdwtype = mdatoms->typeA;
113
114 sh_ewald = fr->ic->sh_ewald;
115 ewtab = fr->ic->tabq_coul_FDV0;
116 ewtabscale = fr->ic->tabq_scale;
117 ewtabhalfspace = 0.5/ewtabscale;
118
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = facel*charge[inr+1];
122 iq2 = facel*charge[inr+2];
123 iq3 = facel*charge[inr+3];
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
125
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff = fr->rcoulomb;
128 rcutoff2 = rcutoff*rcutoff;
129
130 rswitch = fr->rcoulomb_switch;
131 /* Setup switch parameters */
132 d = rcutoff-rswitch;
133 swV3 = -10.0/(d*d*d);
134 swV4 = 15.0/(d*d*d*d);
135 swV5 = -6.0/(d*d*d*d*d);
136 swF2 = -30.0/(d*d*d);
137 swF3 = 60.0/(d*d*d*d);
138 swF4 = -30.0/(d*d*d*d*d);
139
140 outeriter = 0;
141 inneriter = 0;
142
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
145 {
146 /* Load shift vector for this list */
147 i_shift_offset = DIM3*shiftidx[iidx];
148 shX = shiftvec[i_shift_offset+XX0];
149 shY = shiftvec[i_shift_offset+YY1];
150 shZ = shiftvec[i_shift_offset+ZZ2];
151
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
155
156 /* Get outer coordinate index */
157 inr = iinr[iidx];
158 i_coord_offset = DIM3*inr;
159
160 /* Load i particle coords and add shift vector */
161 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
162 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
163 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
164 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
165 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
166 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
167 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
168 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
169 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
170 ix3 = shX + x[i_coord_offset+DIM3*3+XX0];
171 iy3 = shY + x[i_coord_offset+DIM3*3+YY1];
172 iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2];
173
174 fix0 = 0.0;
175 fiy0 = 0.0;
176 fiz0 = 0.0;
177 fix1 = 0.0;
178 fiy1 = 0.0;
179 fiz1 = 0.0;
180 fix2 = 0.0;
181 fiy2 = 0.0;
182 fiz2 = 0.0;
183 fix3 = 0.0;
184 fiy3 = 0.0;
185 fiz3 = 0.0;
186
187 /* Reset potential sums */
188 velecsum = 0.0;
189 vvdwsum = 0.0;
190
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end; jidx++)
193 {
194 /* Get j neighbor index, and coordinate index */
195 jnr = jjnr[jidx];
196 j_coord_offset = DIM3*jnr;
197
198 /* load j atom coordinates */
199 jx0 = x[j_coord_offset+DIM3*0+XX0];
200 jy0 = x[j_coord_offset+DIM3*0+YY1];
201 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
202
203 /* Calculate displacement vector */
204 dx00 = ix0 - jx0;
205 dy00 = iy0 - jy0;
206 dz00 = iz0 - jz0;
207 dx10 = ix1 - jx0;
208 dy10 = iy1 - jy0;
209 dz10 = iz1 - jz0;
210 dx20 = ix2 - jx0;
211 dy20 = iy2 - jy0;
212 dz20 = iz2 - jz0;
213 dx30 = ix3 - jx0;
214 dy30 = iy3 - jy0;
215 dz30 = iz3 - jz0;
216
217 /* Calculate squared distance and things based on it */
218 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
219 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
220 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
221 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
222
223 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
224 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
225 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
226 rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30);
227
228 rinvsq00 = rinv00*rinv00;
229 rinvsq10 = rinv10*rinv10;
230 rinvsq20 = rinv20*rinv20;
231 rinvsq30 = rinv30*rinv30;
232
233 /* Load parameters for j particles */
234 jq0 = charge[jnr+0];
235 vdwjidx0 = 2*vdwtype[jnr+0];
236
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
240
241 if (rsq00<rcutoff2)
242 {
243
244 r00 = rsq00*rinv00;
245
246 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
247 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
248
249 /* LENNARD-JONES DISPERSION/REPULSION */
250
251 rinvsix = rinvsq00*rinvsq00*rinvsq00;
252 vvdw6 = c6_00*rinvsix;
253 vvdw12 = c12_00*rinvsix*rinvsix;
254 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
255 fvdw = (vvdw12-vvdw6)*rinvsq00;
256
257 d = r00-rswitch;
258 d = (d>0.0) ? d : 0.0;
259 d2 = d*d;
260 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
261
262 dsw = d2*(swF2+d*(swF3+d*swF4));
263
264 /* Evaluate switch function */
265 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
266 fvdw = fvdw*sw - rinv00*vvdw*dsw;
267 vvdw *= sw;
268
269 /* Update potential sums from outer loop */
270 vvdwsum += vvdw;
271
272 fscal = fvdw;
273
274 /* Calculate temporary vectorial force */
275 tx = fscal*dx00;
276 ty = fscal*dy00;
277 tz = fscal*dz00;
278
279 /* Update vectorial force */
280 fix0 += tx;
281 fiy0 += ty;
282 fiz0 += tz;
283 f[j_coord_offset+DIM3*0+XX0] -= tx;
284 f[j_coord_offset+DIM3*0+YY1] -= ty;
285 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
286
287 }
288
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
292
293 if (rsq10<rcutoff2)
294 {
295
296 r10 = rsq10*rinv10;
297
298 qq10 = iq1*jq0;
299
300 /* EWALD ELECTROSTATICS */
301
302 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
303 ewrt = r10*ewtabscale;
304 ewitab = ewrt;
305 eweps = ewrt-ewitab;
306 ewitab = 4*ewitab;
307 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
308 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
309 felec = qq10*rinv10*(rinvsq10-felec);
310
311 d = r10-rswitch;
312 d = (d>0.0) ? d : 0.0;
313 d2 = d*d;
314 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
315
316 dsw = d2*(swF2+d*(swF3+d*swF4));
317
318 /* Evaluate switch function */
319 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
320 felec = felec*sw - rinv10*velec*dsw;
321 velec *= sw;
322
323 /* Update potential sums from outer loop */
324 velecsum += velec;
325
326 fscal = felec;
327
328 /* Calculate temporary vectorial force */
329 tx = fscal*dx10;
330 ty = fscal*dy10;
331 tz = fscal*dz10;
332
333 /* Update vectorial force */
334 fix1 += tx;
335 fiy1 += ty;
336 fiz1 += tz;
337 f[j_coord_offset+DIM3*0+XX0] -= tx;
338 f[j_coord_offset+DIM3*0+YY1] -= ty;
339 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
340
341 }
342
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
346
347 if (rsq20<rcutoff2)
348 {
349
350 r20 = rsq20*rinv20;
351
352 qq20 = iq2*jq0;
353
354 /* EWALD ELECTROSTATICS */
355
356 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
357 ewrt = r20*ewtabscale;
358 ewitab = ewrt;
359 eweps = ewrt-ewitab;
360 ewitab = 4*ewitab;
361 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
362 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
363 felec = qq20*rinv20*(rinvsq20-felec);
364
365 d = r20-rswitch;
366 d = (d>0.0) ? d : 0.0;
367 d2 = d*d;
368 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
369
370 dsw = d2*(swF2+d*(swF3+d*swF4));
371
372 /* Evaluate switch function */
373 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
374 felec = felec*sw - rinv20*velec*dsw;
375 velec *= sw;
376
377 /* Update potential sums from outer loop */
378 velecsum += velec;
379
380 fscal = felec;
381
382 /* Calculate temporary vectorial force */
383 tx = fscal*dx20;
384 ty = fscal*dy20;
385 tz = fscal*dz20;
386
387 /* Update vectorial force */
388 fix2 += tx;
389 fiy2 += ty;
390 fiz2 += tz;
391 f[j_coord_offset+DIM3*0+XX0] -= tx;
392 f[j_coord_offset+DIM3*0+YY1] -= ty;
393 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
394
395 }
396
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
400
401 if (rsq30<rcutoff2)
402 {
403
404 r30 = rsq30*rinv30;
405
406 qq30 = iq3*jq0;
407
408 /* EWALD ELECTROSTATICS */
409
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = r30*ewtabscale;
412 ewitab = ewrt;
413 eweps = ewrt-ewitab;
414 ewitab = 4*ewitab;
415 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
416 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
417 felec = qq30*rinv30*(rinvsq30-felec);
418
419 d = r30-rswitch;
420 d = (d>0.0) ? d : 0.0;
421 d2 = d*d;
422 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
423
424 dsw = d2*(swF2+d*(swF3+d*swF4));
425
426 /* Evaluate switch function */
427 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
428 felec = felec*sw - rinv30*velec*dsw;
429 velec *= sw;
430
431 /* Update potential sums from outer loop */
432 velecsum += velec;
433
434 fscal = felec;
435
436 /* Calculate temporary vectorial force */
437 tx = fscal*dx30;
438 ty = fscal*dy30;
439 tz = fscal*dz30;
440
441 /* Update vectorial force */
442 fix3 += tx;
443 fiy3 += ty;
444 fiz3 += tz;
445 f[j_coord_offset+DIM3*0+XX0] -= tx;
446 f[j_coord_offset+DIM3*0+YY1] -= ty;
447 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
448
449 }
450
451 /* Inner loop uses 230 flops */
452 }
453 /* End of innermost loop */
454
455 tx = ty = tz = 0;
456 f[i_coord_offset+DIM3*0+XX0] += fix0;
457 f[i_coord_offset+DIM3*0+YY1] += fiy0;
458 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
459 tx += fix0;
460 ty += fiy0;
461 tz += fiz0;
462 f[i_coord_offset+DIM3*1+XX0] += fix1;
463 f[i_coord_offset+DIM3*1+YY1] += fiy1;
464 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
465 tx += fix1;
466 ty += fiy1;
467 tz += fiz1;
468 f[i_coord_offset+DIM3*2+XX0] += fix2;
469 f[i_coord_offset+DIM3*2+YY1] += fiy2;
470 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
471 tx += fix2;
472 ty += fiy2;
473 tz += fiz2;
474 f[i_coord_offset+DIM3*3+XX0] += fix3;
475 f[i_coord_offset+DIM3*3+YY1] += fiy3;
476 f[i_coord_offset+DIM3*3+ZZ2] += fiz3;
477 tx += fix3;
478 ty += fiy3;
479 tz += fiz3;
480 fshift[i_shift_offset+XX0] += tx;
481 fshift[i_shift_offset+YY1] += ty;
482 fshift[i_shift_offset+ZZ2] += tz;
483
484 ggid = gid[iidx];
485 /* Update potential energies */
486 kernel_data->energygrp_elec[ggid] += velecsum;
487 kernel_data->energygrp_vdw[ggid] += vvdwsum;
488
489 /* Increment number of inner iterations */
490 inneriter += j_index_end - j_index_start;
491
492 /* Outer loop uses 41 flops */
493 }
494
495 /* Increment number of outer iterations */
496 outeriter += nri;
497
498 /* Update outer/inner flops */
499
500 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*230)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*41 + inneriter
*230;
501}
502/*
503 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_c
504 * Electrostatics interaction: Ewald
505 * VdW interaction: LennardJones
506 * Geometry: Water4-Particle
507 * Calculate force/pot: Force
508 */
509void
510nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_c
511 (t_nblist * gmx_restrict__restrict nlist,
512 rvec * gmx_restrict__restrict xx,
513 rvec * gmx_restrict__restrict ff,
514 t_forcerec * gmx_restrict__restrict fr,
515 t_mdatoms * gmx_restrict__restrict mdatoms,
516 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
517 t_nrnb * gmx_restrict__restrict nrnb)
518{
519 int i_shift_offset,i_coord_offset,j_coord_offset;
520 int j_index_start,j_index_end;
521 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
522 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
523 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
524 real *shiftvec,*fshift,*x,*f;
525 int vdwioffset0;
526 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
527 int vdwioffset1;
528 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
529 int vdwioffset2;
530 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
531 int vdwioffset3;
532 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
533 int vdwjidx0;
534 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
535 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
536 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
537 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
538 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
539 real velec,felec,velecsum,facel,crf,krf,krf2;
540 real *charge;
541 int nvdwtype;
542 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
543 int *vdwtype;
544 real *vdwparam;
545 int ewitab;
546 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
547 real *ewtab;
548 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
549
550 x = xx[0];
551 f = ff[0];
552
553 nri = nlist->nri;
554 iinr = nlist->iinr;
555 jindex = nlist->jindex;
556 jjnr = nlist->jjnr;
557 shiftidx = nlist->shift;
558 gid = nlist->gid;
559 shiftvec = fr->shift_vec[0];
560 fshift = fr->fshift[0];
561 facel = fr->epsfac;
562 charge = mdatoms->chargeA;
563 nvdwtype = fr->ntype;
564 vdwparam = fr->nbfp;
565 vdwtype = mdatoms->typeA;
566
567 sh_ewald = fr->ic->sh_ewald;
Value stored to 'sh_ewald' is never read
568 ewtab = fr->ic->tabq_coul_FDV0;
569 ewtabscale = fr->ic->tabq_scale;
570 ewtabhalfspace = 0.5/ewtabscale;
571
572 /* Setup water-specific parameters */
573 inr = nlist->iinr[0];
574 iq1 = facel*charge[inr+1];
575 iq2 = facel*charge[inr+2];
576 iq3 = facel*charge[inr+3];
577 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
578
579 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
580 rcutoff = fr->rcoulomb;
581 rcutoff2 = rcutoff*rcutoff;
582
583 rswitch = fr->rcoulomb_switch;
584 /* Setup switch parameters */
585 d = rcutoff-rswitch;
586 swV3 = -10.0/(d*d*d);
587 swV4 = 15.0/(d*d*d*d);
588 swV5 = -6.0/(d*d*d*d*d);
589 swF2 = -30.0/(d*d*d);
590 swF3 = 60.0/(d*d*d*d);
591 swF4 = -30.0/(d*d*d*d*d);
592
593 outeriter = 0;
594 inneriter = 0;
595
596 /* Start outer loop over neighborlists */
597 for(iidx=0; iidx<nri; iidx++)
598 {
599 /* Load shift vector for this list */
600 i_shift_offset = DIM3*shiftidx[iidx];
601 shX = shiftvec[i_shift_offset+XX0];
602 shY = shiftvec[i_shift_offset+YY1];
603 shZ = shiftvec[i_shift_offset+ZZ2];
604
605 /* Load limits for loop over neighbors */
606 j_index_start = jindex[iidx];
607 j_index_end = jindex[iidx+1];
608
609 /* Get outer coordinate index */
610 inr = iinr[iidx];
611 i_coord_offset = DIM3*inr;
612
613 /* Load i particle coords and add shift vector */
614 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
615 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
616 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
617 ix1 = shX + x[i_coord_offset+DIM3*1+XX0];
618 iy1 = shY + x[i_coord_offset+DIM3*1+YY1];
619 iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2];
620 ix2 = shX + x[i_coord_offset+DIM3*2+XX0];
621 iy2 = shY + x[i_coord_offset+DIM3*2+YY1];
622 iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2];
623 ix3 = shX + x[i_coord_offset+DIM3*3+XX0];
624 iy3 = shY + x[i_coord_offset+DIM3*3+YY1];
625 iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2];
626
627 fix0 = 0.0;
628 fiy0 = 0.0;
629 fiz0 = 0.0;
630 fix1 = 0.0;
631 fiy1 = 0.0;
632 fiz1 = 0.0;
633 fix2 = 0.0;
634 fiy2 = 0.0;
635 fiz2 = 0.0;
636 fix3 = 0.0;
637 fiy3 = 0.0;
638 fiz3 = 0.0;
639
640 /* Start inner kernel loop */
641 for(jidx=j_index_start; jidx<j_index_end; jidx++)
642 {
643 /* Get j neighbor index, and coordinate index */
644 jnr = jjnr[jidx];
645 j_coord_offset = DIM3*jnr;
646
647 /* load j atom coordinates */
648 jx0 = x[j_coord_offset+DIM3*0+XX0];
649 jy0 = x[j_coord_offset+DIM3*0+YY1];
650 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
651
652 /* Calculate displacement vector */
653 dx00 = ix0 - jx0;
654 dy00 = iy0 - jy0;
655 dz00 = iz0 - jz0;
656 dx10 = ix1 - jx0;
657 dy10 = iy1 - jy0;
658 dz10 = iz1 - jz0;
659 dx20 = ix2 - jx0;
660 dy20 = iy2 - jy0;
661 dz20 = iz2 - jz0;
662 dx30 = ix3 - jx0;
663 dy30 = iy3 - jy0;
664 dz30 = iz3 - jz0;
665
666 /* Calculate squared distance and things based on it */
667 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
668 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
669 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
670 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
671
672 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
673 rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10);
674 rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20);
675 rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30);
676
677 rinvsq00 = rinv00*rinv00;
678 rinvsq10 = rinv10*rinv10;
679 rinvsq20 = rinv20*rinv20;
680 rinvsq30 = rinv30*rinv30;
681
682 /* Load parameters for j particles */
683 jq0 = charge[jnr+0];
684 vdwjidx0 = 2*vdwtype[jnr+0];
685
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
689
690 if (rsq00<rcutoff2)
691 {
692
693 r00 = rsq00*rinv00;
694
695 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
696 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
697
698 /* LENNARD-JONES DISPERSION/REPULSION */
699
700 rinvsix = rinvsq00*rinvsq00*rinvsq00;
701 vvdw6 = c6_00*rinvsix;
702 vvdw12 = c12_00*rinvsix*rinvsix;
703 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
704 fvdw = (vvdw12-vvdw6)*rinvsq00;
705
706 d = r00-rswitch;
707 d = (d>0.0) ? d : 0.0;
708 d2 = d*d;
709 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
710
711 dsw = d2*(swF2+d*(swF3+d*swF4));
712
713 /* Evaluate switch function */
714 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
715 fvdw = fvdw*sw - rinv00*vvdw*dsw;
716
717 fscal = fvdw;
718
719 /* Calculate temporary vectorial force */
720 tx = fscal*dx00;
721 ty = fscal*dy00;
722 tz = fscal*dz00;
723
724 /* Update vectorial force */
725 fix0 += tx;
726 fiy0 += ty;
727 fiz0 += tz;
728 f[j_coord_offset+DIM3*0+XX0] -= tx;
729 f[j_coord_offset+DIM3*0+YY1] -= ty;
730 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
731
732 }
733
734 /**************************
735 * CALCULATE INTERACTIONS *
736 **************************/
737
738 if (rsq10<rcutoff2)
739 {
740
741 r10 = rsq10*rinv10;
742
743 qq10 = iq1*jq0;
744
745 /* EWALD ELECTROSTATICS */
746
747 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
748 ewrt = r10*ewtabscale;
749 ewitab = ewrt;
750 eweps = ewrt-ewitab;
751 ewitab = 4*ewitab;
752 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
753 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
754 felec = qq10*rinv10*(rinvsq10-felec);
755
756 d = r10-rswitch;
757 d = (d>0.0) ? d : 0.0;
758 d2 = d*d;
759 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
760
761 dsw = d2*(swF2+d*(swF3+d*swF4));
762
763 /* Evaluate switch function */
764 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
765 felec = felec*sw - rinv10*velec*dsw;
766
767 fscal = felec;
768
769 /* Calculate temporary vectorial force */
770 tx = fscal*dx10;
771 ty = fscal*dy10;
772 tz = fscal*dz10;
773
774 /* Update vectorial force */
775 fix1 += tx;
776 fiy1 += ty;
777 fiz1 += tz;
778 f[j_coord_offset+DIM3*0+XX0] -= tx;
779 f[j_coord_offset+DIM3*0+YY1] -= ty;
780 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
781
782 }
783
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
787
788 if (rsq20<rcutoff2)
789 {
790
791 r20 = rsq20*rinv20;
792
793 qq20 = iq2*jq0;
794
795 /* EWALD ELECTROSTATICS */
796
797 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
798 ewrt = r20*ewtabscale;
799 ewitab = ewrt;
800 eweps = ewrt-ewitab;
801 ewitab = 4*ewitab;
802 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
803 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
804 felec = qq20*rinv20*(rinvsq20-felec);
805
806 d = r20-rswitch;
807 d = (d>0.0) ? d : 0.0;
808 d2 = d*d;
809 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
810
811 dsw = d2*(swF2+d*(swF3+d*swF4));
812
813 /* Evaluate switch function */
814 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
815 felec = felec*sw - rinv20*velec*dsw;
816
817 fscal = felec;
818
819 /* Calculate temporary vectorial force */
820 tx = fscal*dx20;
821 ty = fscal*dy20;
822 tz = fscal*dz20;
823
824 /* Update vectorial force */
825 fix2 += tx;
826 fiy2 += ty;
827 fiz2 += tz;
828 f[j_coord_offset+DIM3*0+XX0] -= tx;
829 f[j_coord_offset+DIM3*0+YY1] -= ty;
830 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
831
832 }
833
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
837
838 if (rsq30<rcutoff2)
839 {
840
841 r30 = rsq30*rinv30;
842
843 qq30 = iq3*jq0;
844
845 /* EWALD ELECTROSTATICS */
846
847 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
848 ewrt = r30*ewtabscale;
849 ewitab = ewrt;
850 eweps = ewrt-ewitab;
851 ewitab = 4*ewitab;
852 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
853 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
854 felec = qq30*rinv30*(rinvsq30-felec);
855
856 d = r30-rswitch;
857 d = (d>0.0) ? d : 0.0;
858 d2 = d*d;
859 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
860
861 dsw = d2*(swF2+d*(swF3+d*swF4));
862
863 /* Evaluate switch function */
864 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
865 felec = felec*sw - rinv30*velec*dsw;
866
867 fscal = felec;
868
869 /* Calculate temporary vectorial force */
870 tx = fscal*dx30;
871 ty = fscal*dy30;
872 tz = fscal*dz30;
873
874 /* Update vectorial force */
875 fix3 += tx;
876 fiy3 += ty;
877 fiz3 += tz;
878 f[j_coord_offset+DIM3*0+XX0] -= tx;
879 f[j_coord_offset+DIM3*0+YY1] -= ty;
880 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
881
882 }
883
884 /* Inner loop uses 222 flops */
885 }
886 /* End of innermost loop */
887
888 tx = ty = tz = 0;
889 f[i_coord_offset+DIM3*0+XX0] += fix0;
890 f[i_coord_offset+DIM3*0+YY1] += fiy0;
891 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
892 tx += fix0;
893 ty += fiy0;
894 tz += fiz0;
895 f[i_coord_offset+DIM3*1+XX0] += fix1;
896 f[i_coord_offset+DIM3*1+YY1] += fiy1;
897 f[i_coord_offset+DIM3*1+ZZ2] += fiz1;
898 tx += fix1;
899 ty += fiy1;
900 tz += fiz1;
901 f[i_coord_offset+DIM3*2+XX0] += fix2;
902 f[i_coord_offset+DIM3*2+YY1] += fiy2;
903 f[i_coord_offset+DIM3*2+ZZ2] += fiz2;
904 tx += fix2;
905 ty += fiy2;
906 tz += fiz2;
907 f[i_coord_offset+DIM3*3+XX0] += fix3;
908 f[i_coord_offset+DIM3*3+YY1] += fiy3;
909 f[i_coord_offset+DIM3*3+ZZ2] += fiz3;
910 tx += fix3;
911 ty += fiy3;
912 tz += fiz3;
913 fshift[i_shift_offset+XX0] += tx;
914 fshift[i_shift_offset+YY1] += ty;
915 fshift[i_shift_offset+ZZ2] += tz;
916
917 /* Increment number of inner iterations */
918 inneriter += j_index_end - j_index_start;
919
920 /* Outer loop uses 39 flops */
921 }
922
923 /* Increment number of outer iterations */
924 outeriter += nri;
925
926 /* Update outer/inner flops */
927
928 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*222)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*39 + inneriter
*222;
929}