File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomW4P1_c.c |
Location: | line 419, column 5 |
Description: | Value stored to 'gid' is never read |
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. |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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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_ElecEwSh_VdwNone_GeomW4P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: None |
53 | * Geometry: Water4-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwNone_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 vdwioffset1; |
73 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
74 | int vdwioffset2; |
75 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
76 | int vdwioffset3; |
77 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
78 | int vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
81 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
82 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
83 | real velec,felec,velecsum,facel,crf,krf,krf2; |
84 | real *charge; |
85 | int ewitab; |
86 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
87 | real *ewtab; |
88 | |
89 | x = xx[0]; |
90 | f = ff[0]; |
91 | |
92 | nri = nlist->nri; |
93 | iinr = nlist->iinr; |
94 | jindex = nlist->jindex; |
95 | jjnr = nlist->jjnr; |
96 | shiftidx = nlist->shift; |
97 | gid = nlist->gid; |
98 | shiftvec = fr->shift_vec[0]; |
99 | fshift = fr->fshift[0]; |
100 | facel = fr->epsfac; |
101 | charge = mdatoms->chargeA; |
102 | |
103 | sh_ewald = fr->ic->sh_ewald; |
104 | ewtab = fr->ic->tabq_coul_FDV0; |
105 | ewtabscale = fr->ic->tabq_scale; |
106 | ewtabhalfspace = 0.5/ewtabscale; |
107 | |
108 | /* Setup water-specific parameters */ |
109 | inr = nlist->iinr[0]; |
110 | iq1 = facel*charge[inr+1]; |
111 | iq2 = facel*charge[inr+2]; |
112 | iq3 = facel*charge[inr+3]; |
113 | |
114 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
115 | rcutoff = fr->rcoulomb; |
116 | rcutoff2 = rcutoff*rcutoff; |
117 | |
118 | outeriter = 0; |
119 | inneriter = 0; |
120 | |
121 | /* Start outer loop over neighborlists */ |
122 | for(iidx=0; iidx<nri; iidx++) |
123 | { |
124 | /* Load shift vector for this list */ |
125 | i_shift_offset = DIM3*shiftidx[iidx]; |
126 | shX = shiftvec[i_shift_offset+XX0]; |
127 | shY = shiftvec[i_shift_offset+YY1]; |
128 | shZ = shiftvec[i_shift_offset+ZZ2]; |
129 | |
130 | /* Load limits for loop over neighbors */ |
131 | j_index_start = jindex[iidx]; |
132 | j_index_end = jindex[iidx+1]; |
133 | |
134 | /* Get outer coordinate index */ |
135 | inr = iinr[iidx]; |
136 | i_coord_offset = DIM3*inr; |
137 | |
138 | /* Load i particle coords and add shift vector */ |
139 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
140 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
141 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
142 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
143 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
144 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
145 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
146 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
147 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
148 | |
149 | fix1 = 0.0; |
150 | fiy1 = 0.0; |
151 | fiz1 = 0.0; |
152 | fix2 = 0.0; |
153 | fiy2 = 0.0; |
154 | fiz2 = 0.0; |
155 | fix3 = 0.0; |
156 | fiy3 = 0.0; |
157 | fiz3 = 0.0; |
158 | |
159 | /* Reset potential sums */ |
160 | velecsum = 0.0; |
161 | |
162 | /* Start inner kernel loop */ |
163 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
164 | { |
165 | /* Get j neighbor index, and coordinate index */ |
166 | jnr = jjnr[jidx]; |
167 | j_coord_offset = DIM3*jnr; |
168 | |
169 | /* load j atom coordinates */ |
170 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
171 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
172 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
173 | |
174 | /* Calculate displacement vector */ |
175 | dx10 = ix1 - jx0; |
176 | dy10 = iy1 - jy0; |
177 | dz10 = iz1 - jz0; |
178 | dx20 = ix2 - jx0; |
179 | dy20 = iy2 - jy0; |
180 | dz20 = iz2 - jz0; |
181 | dx30 = ix3 - jx0; |
182 | dy30 = iy3 - jy0; |
183 | dz30 = iz3 - jz0; |
184 | |
185 | /* Calculate squared distance and things based on it */ |
186 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
187 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
188 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
189 | |
190 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
191 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
192 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
193 | |
194 | rinvsq10 = rinv10*rinv10; |
195 | rinvsq20 = rinv20*rinv20; |
196 | rinvsq30 = rinv30*rinv30; |
197 | |
198 | /* Load parameters for j particles */ |
199 | jq0 = charge[jnr+0]; |
200 | |
201 | /************************** |
202 | * CALCULATE INTERACTIONS * |
203 | **************************/ |
204 | |
205 | if (rsq10<rcutoff2) |
206 | { |
207 | |
208 | r10 = rsq10*rinv10; |
209 | |
210 | qq10 = iq1*jq0; |
211 | |
212 | /* EWALD ELECTROSTATICS */ |
213 | |
214 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
215 | ewrt = r10*ewtabscale; |
216 | ewitab = ewrt; |
217 | eweps = ewrt-ewitab; |
218 | ewitab = 4*ewitab; |
219 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
220 | velec = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
221 | felec = qq10*rinv10*(rinvsq10-felec); |
222 | |
223 | /* Update potential sums from outer loop */ |
224 | velecsum += velec; |
225 | |
226 | fscal = felec; |
227 | |
228 | /* Calculate temporary vectorial force */ |
229 | tx = fscal*dx10; |
230 | ty = fscal*dy10; |
231 | tz = fscal*dz10; |
232 | |
233 | /* Update vectorial force */ |
234 | fix1 += tx; |
235 | fiy1 += ty; |
236 | fiz1 += tz; |
237 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
238 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
239 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
240 | |
241 | } |
242 | |
243 | /************************** |
244 | * CALCULATE INTERACTIONS * |
245 | **************************/ |
246 | |
247 | if (rsq20<rcutoff2) |
248 | { |
249 | |
250 | r20 = rsq20*rinv20; |
251 | |
252 | qq20 = iq2*jq0; |
253 | |
254 | /* EWALD ELECTROSTATICS */ |
255 | |
256 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
257 | ewrt = r20*ewtabscale; |
258 | ewitab = ewrt; |
259 | eweps = ewrt-ewitab; |
260 | ewitab = 4*ewitab; |
261 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
262 | velec = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
263 | felec = qq20*rinv20*(rinvsq20-felec); |
264 | |
265 | /* Update potential sums from outer loop */ |
266 | velecsum += velec; |
267 | |
268 | fscal = felec; |
269 | |
270 | /* Calculate temporary vectorial force */ |
271 | tx = fscal*dx20; |
272 | ty = fscal*dy20; |
273 | tz = fscal*dz20; |
274 | |
275 | /* Update vectorial force */ |
276 | fix2 += tx; |
277 | fiy2 += ty; |
278 | fiz2 += tz; |
279 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
280 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
281 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
282 | |
283 | } |
284 | |
285 | /************************** |
286 | * CALCULATE INTERACTIONS * |
287 | **************************/ |
288 | |
289 | if (rsq30<rcutoff2) |
290 | { |
291 | |
292 | r30 = rsq30*rinv30; |
293 | |
294 | qq30 = iq3*jq0; |
295 | |
296 | /* EWALD ELECTROSTATICS */ |
297 | |
298 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
299 | ewrt = r30*ewtabscale; |
300 | ewitab = ewrt; |
301 | eweps = ewrt-ewitab; |
302 | ewitab = 4*ewitab; |
303 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
304 | velec = qq30*((rinv30-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
305 | felec = qq30*rinv30*(rinvsq30-felec); |
306 | |
307 | /* Update potential sums from outer loop */ |
308 | velecsum += velec; |
309 | |
310 | fscal = felec; |
311 | |
312 | /* Calculate temporary vectorial force */ |
313 | tx = fscal*dx30; |
314 | ty = fscal*dy30; |
315 | tz = fscal*dz30; |
316 | |
317 | /* Update vectorial force */ |
318 | fix3 += tx; |
319 | fiy3 += ty; |
320 | fiz3 += tz; |
321 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
322 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
323 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
324 | |
325 | } |
326 | |
327 | /* Inner loop uses 126 flops */ |
328 | } |
329 | /* End of innermost loop */ |
330 | |
331 | tx = ty = tz = 0; |
332 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
333 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
334 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
335 | tx += fix1; |
336 | ty += fiy1; |
337 | tz += fiz1; |
338 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
339 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
340 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
341 | tx += fix2; |
342 | ty += fiy2; |
343 | tz += fiz2; |
344 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
345 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
346 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
347 | tx += fix3; |
348 | ty += fiy3; |
349 | tz += fiz3; |
350 | fshift[i_shift_offset+XX0] += tx; |
351 | fshift[i_shift_offset+YY1] += ty; |
352 | fshift[i_shift_offset+ZZ2] += tz; |
353 | |
354 | ggid = gid[iidx]; |
355 | /* Update potential energies */ |
356 | kernel_data->energygrp_elec[ggid] += velecsum; |
357 | |
358 | /* Increment number of inner iterations */ |
359 | inneriter += j_index_end - j_index_start; |
360 | |
361 | /* Outer loop uses 31 flops */ |
362 | } |
363 | |
364 | /* Increment number of outer iterations */ |
365 | outeriter += nri; |
366 | |
367 | /* Update outer/inner flops */ |
368 | |
369 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*126)(nrnb)->n[eNR_NBKERNEL_ELEC_W4_VF] += outeriter*31 + inneriter *126; |
370 | } |
371 | /* |
372 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_c |
373 | * Electrostatics interaction: Ewald |
374 | * VdW interaction: None |
375 | * Geometry: Water4-Particle |
376 | * Calculate force/pot: Force |
377 | */ |
378 | void |
379 | nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_c |
380 | (t_nblist * gmx_restrict__restrict nlist, |
381 | rvec * gmx_restrict__restrict xx, |
382 | rvec * gmx_restrict__restrict ff, |
383 | t_forcerec * gmx_restrict__restrict fr, |
384 | t_mdatoms * gmx_restrict__restrict mdatoms, |
385 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
386 | t_nrnb * gmx_restrict__restrict nrnb) |
387 | { |
388 | int i_shift_offset,i_coord_offset,j_coord_offset; |
389 | int j_index_start,j_index_end; |
390 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
391 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
392 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
393 | real *shiftvec,*fshift,*x,*f; |
394 | int vdwioffset1; |
395 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
396 | int vdwioffset2; |
397 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
398 | int vdwioffset3; |
399 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
400 | int vdwjidx0; |
401 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
402 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
403 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
404 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
405 | real velec,felec,velecsum,facel,crf,krf,krf2; |
406 | real *charge; |
407 | int ewitab; |
408 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
409 | real *ewtab; |
410 | |
411 | x = xx[0]; |
412 | f = ff[0]; |
413 | |
414 | nri = nlist->nri; |
415 | iinr = nlist->iinr; |
416 | jindex = nlist->jindex; |
417 | jjnr = nlist->jjnr; |
418 | shiftidx = nlist->shift; |
419 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
420 | shiftvec = fr->shift_vec[0]; |
421 | fshift = fr->fshift[0]; |
422 | facel = fr->epsfac; |
423 | charge = mdatoms->chargeA; |
424 | |
425 | sh_ewald = fr->ic->sh_ewald; |
426 | ewtab = fr->ic->tabq_coul_F; |
427 | ewtabscale = fr->ic->tabq_scale; |
428 | ewtabhalfspace = 0.5/ewtabscale; |
429 | |
430 | /* Setup water-specific parameters */ |
431 | inr = nlist->iinr[0]; |
432 | iq1 = facel*charge[inr+1]; |
433 | iq2 = facel*charge[inr+2]; |
434 | iq3 = facel*charge[inr+3]; |
435 | |
436 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
437 | rcutoff = fr->rcoulomb; |
438 | rcutoff2 = rcutoff*rcutoff; |
439 | |
440 | outeriter = 0; |
441 | inneriter = 0; |
442 | |
443 | /* Start outer loop over neighborlists */ |
444 | for(iidx=0; iidx<nri; iidx++) |
445 | { |
446 | /* Load shift vector for this list */ |
447 | i_shift_offset = DIM3*shiftidx[iidx]; |
448 | shX = shiftvec[i_shift_offset+XX0]; |
449 | shY = shiftvec[i_shift_offset+YY1]; |
450 | shZ = shiftvec[i_shift_offset+ZZ2]; |
451 | |
452 | /* Load limits for loop over neighbors */ |
453 | j_index_start = jindex[iidx]; |
454 | j_index_end = jindex[iidx+1]; |
455 | |
456 | /* Get outer coordinate index */ |
457 | inr = iinr[iidx]; |
458 | i_coord_offset = DIM3*inr; |
459 | |
460 | /* Load i particle coords and add shift vector */ |
461 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
462 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
463 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
464 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
465 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
466 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
467 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
468 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
469 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
470 | |
471 | fix1 = 0.0; |
472 | fiy1 = 0.0; |
473 | fiz1 = 0.0; |
474 | fix2 = 0.0; |
475 | fiy2 = 0.0; |
476 | fiz2 = 0.0; |
477 | fix3 = 0.0; |
478 | fiy3 = 0.0; |
479 | fiz3 = 0.0; |
480 | |
481 | /* Start inner kernel loop */ |
482 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
483 | { |
484 | /* Get j neighbor index, and coordinate index */ |
485 | jnr = jjnr[jidx]; |
486 | j_coord_offset = DIM3*jnr; |
487 | |
488 | /* load j atom coordinates */ |
489 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
490 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
491 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
492 | |
493 | /* Calculate displacement vector */ |
494 | dx10 = ix1 - jx0; |
495 | dy10 = iy1 - jy0; |
496 | dz10 = iz1 - jz0; |
497 | dx20 = ix2 - jx0; |
498 | dy20 = iy2 - jy0; |
499 | dz20 = iz2 - jz0; |
500 | dx30 = ix3 - jx0; |
501 | dy30 = iy3 - jy0; |
502 | dz30 = iz3 - jz0; |
503 | |
504 | /* Calculate squared distance and things based on it */ |
505 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
506 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
507 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
508 | |
509 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
510 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
511 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
512 | |
513 | rinvsq10 = rinv10*rinv10; |
514 | rinvsq20 = rinv20*rinv20; |
515 | rinvsq30 = rinv30*rinv30; |
516 | |
517 | /* Load parameters for j particles */ |
518 | jq0 = charge[jnr+0]; |
519 | |
520 | /************************** |
521 | * CALCULATE INTERACTIONS * |
522 | **************************/ |
523 | |
524 | if (rsq10<rcutoff2) |
525 | { |
526 | |
527 | r10 = rsq10*rinv10; |
528 | |
529 | qq10 = iq1*jq0; |
530 | |
531 | /* EWALD ELECTROSTATICS */ |
532 | |
533 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
534 | ewrt = r10*ewtabscale; |
535 | ewitab = ewrt; |
536 | eweps = ewrt-ewitab; |
537 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
538 | felec = qq10*rinv10*(rinvsq10-felec); |
539 | |
540 | fscal = felec; |
541 | |
542 | /* Calculate temporary vectorial force */ |
543 | tx = fscal*dx10; |
544 | ty = fscal*dy10; |
545 | tz = fscal*dz10; |
546 | |
547 | /* Update vectorial force */ |
548 | fix1 += tx; |
549 | fiy1 += ty; |
550 | fiz1 += tz; |
551 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
552 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
553 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
554 | |
555 | } |
556 | |
557 | /************************** |
558 | * CALCULATE INTERACTIONS * |
559 | **************************/ |
560 | |
561 | if (rsq20<rcutoff2) |
562 | { |
563 | |
564 | r20 = rsq20*rinv20; |
565 | |
566 | qq20 = iq2*jq0; |
567 | |
568 | /* EWALD ELECTROSTATICS */ |
569 | |
570 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
571 | ewrt = r20*ewtabscale; |
572 | ewitab = ewrt; |
573 | eweps = ewrt-ewitab; |
574 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
575 | felec = qq20*rinv20*(rinvsq20-felec); |
576 | |
577 | fscal = felec; |
578 | |
579 | /* Calculate temporary vectorial force */ |
580 | tx = fscal*dx20; |
581 | ty = fscal*dy20; |
582 | tz = fscal*dz20; |
583 | |
584 | /* Update vectorial force */ |
585 | fix2 += tx; |
586 | fiy2 += ty; |
587 | fiz2 += tz; |
588 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
589 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
590 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
591 | |
592 | } |
593 | |
594 | /************************** |
595 | * CALCULATE INTERACTIONS * |
596 | **************************/ |
597 | |
598 | if (rsq30<rcutoff2) |
599 | { |
600 | |
601 | r30 = rsq30*rinv30; |
602 | |
603 | qq30 = iq3*jq0; |
604 | |
605 | /* EWALD ELECTROSTATICS */ |
606 | |
607 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
608 | ewrt = r30*ewtabscale; |
609 | ewitab = ewrt; |
610 | eweps = ewrt-ewitab; |
611 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
612 | felec = qq30*rinv30*(rinvsq30-felec); |
613 | |
614 | fscal = felec; |
615 | |
616 | /* Calculate temporary vectorial force */ |
617 | tx = fscal*dx30; |
618 | ty = fscal*dy30; |
619 | tz = fscal*dz30; |
620 | |
621 | /* Update vectorial force */ |
622 | fix3 += tx; |
623 | fiy3 += ty; |
624 | fiz3 += tz; |
625 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
626 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
627 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
628 | |
629 | } |
630 | |
631 | /* Inner loop uses 102 flops */ |
632 | } |
633 | /* End of innermost loop */ |
634 | |
635 | tx = ty = tz = 0; |
636 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
637 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
638 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
639 | tx += fix1; |
640 | ty += fiy1; |
641 | tz += fiz1; |
642 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
643 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
644 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
645 | tx += fix2; |
646 | ty += fiy2; |
647 | tz += fiz2; |
648 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
649 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
650 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
651 | tx += fix3; |
652 | ty += fiy3; |
653 | tz += fiz3; |
654 | fshift[i_shift_offset+XX0] += tx; |
655 | fshift[i_shift_offset+YY1] += ty; |
656 | fshift[i_shift_offset+ZZ2] += tz; |
657 | |
658 | /* Increment number of inner iterations */ |
659 | inneriter += j_index_end - j_index_start; |
660 | |
661 | /* Outer loop uses 30 flops */ |
662 | } |
663 | |
664 | /* Increment number of outer iterations */ |
665 | outeriter += nri; |
666 | |
667 | /* Update outer/inner flops */ |
668 | |
669 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*102)(nrnb)->n[eNR_NBKERNEL_ELEC_W4_F] += outeriter*30 + inneriter *102; |
670 | } |