File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomW3W3_c.c |
Location: | line 594, column 5 |
Description: | Value stored to 'crf' 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 |
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, |
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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 |
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23 | * |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
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_ElecRF_VdwNone_GeomW3W3_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: None |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRF_VdwNone_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 | |
96 | x = xx[0]; |
97 | f = ff[0]; |
98 | |
99 | nri = nlist->nri; |
100 | iinr = nlist->iinr; |
101 | jindex = nlist->jindex; |
102 | jjnr = nlist->jjnr; |
103 | shiftidx = nlist->shift; |
104 | gid = nlist->gid; |
105 | shiftvec = fr->shift_vec[0]; |
106 | fshift = fr->fshift[0]; |
107 | facel = fr->epsfac; |
108 | charge = mdatoms->chargeA; |
109 | krf = fr->ic->k_rf; |
110 | krf2 = krf*2.0; |
111 | crf = fr->ic->c_rf; |
112 | |
113 | /* Setup water-specific parameters */ |
114 | inr = nlist->iinr[0]; |
115 | iq0 = facel*charge[inr+0]; |
116 | iq1 = facel*charge[inr+1]; |
117 | iq2 = facel*charge[inr+2]; |
118 | |
119 | jq0 = charge[inr+0]; |
120 | jq1 = charge[inr+1]; |
121 | jq2 = charge[inr+2]; |
122 | qq00 = iq0*jq0; |
123 | qq01 = iq0*jq1; |
124 | qq02 = iq0*jq2; |
125 | qq10 = iq1*jq0; |
126 | qq11 = iq1*jq1; |
127 | qq12 = iq1*jq2; |
128 | qq20 = iq2*jq0; |
129 | qq21 = iq2*jq1; |
130 | qq22 = iq2*jq2; |
131 | |
132 | outeriter = 0; |
133 | inneriter = 0; |
134 | |
135 | /* Start outer loop over neighborlists */ |
136 | for(iidx=0; iidx<nri; iidx++) |
137 | { |
138 | /* Load shift vector for this list */ |
139 | i_shift_offset = DIM3*shiftidx[iidx]; |
140 | shX = shiftvec[i_shift_offset+XX0]; |
141 | shY = shiftvec[i_shift_offset+YY1]; |
142 | shZ = shiftvec[i_shift_offset+ZZ2]; |
143 | |
144 | /* Load limits for loop over neighbors */ |
145 | j_index_start = jindex[iidx]; |
146 | j_index_end = jindex[iidx+1]; |
147 | |
148 | /* Get outer coordinate index */ |
149 | inr = iinr[iidx]; |
150 | i_coord_offset = DIM3*inr; |
151 | |
152 | /* Load i particle coords and add shift vector */ |
153 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
154 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
155 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
156 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
157 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
158 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
159 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
160 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
161 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
162 | |
163 | fix0 = 0.0; |
164 | fiy0 = 0.0; |
165 | fiz0 = 0.0; |
166 | fix1 = 0.0; |
167 | fiy1 = 0.0; |
168 | fiz1 = 0.0; |
169 | fix2 = 0.0; |
170 | fiy2 = 0.0; |
171 | fiz2 = 0.0; |
172 | |
173 | /* Reset potential sums */ |
174 | velecsum = 0.0; |
175 | |
176 | /* Start inner kernel loop */ |
177 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
178 | { |
179 | /* Get j neighbor index, and coordinate index */ |
180 | jnr = jjnr[jidx]; |
181 | j_coord_offset = DIM3*jnr; |
182 | |
183 | /* load j atom coordinates */ |
184 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
185 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
186 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
187 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
188 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
189 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
190 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
191 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
192 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
193 | |
194 | /* Calculate displacement vector */ |
195 | dx00 = ix0 - jx0; |
196 | dy00 = iy0 - jy0; |
197 | dz00 = iz0 - jz0; |
198 | dx01 = ix0 - jx1; |
199 | dy01 = iy0 - jy1; |
200 | dz01 = iz0 - jz1; |
201 | dx02 = ix0 - jx2; |
202 | dy02 = iy0 - jy2; |
203 | dz02 = iz0 - jz2; |
204 | dx10 = ix1 - jx0; |
205 | dy10 = iy1 - jy0; |
206 | dz10 = iz1 - jz0; |
207 | dx11 = ix1 - jx1; |
208 | dy11 = iy1 - jy1; |
209 | dz11 = iz1 - jz1; |
210 | dx12 = ix1 - jx2; |
211 | dy12 = iy1 - jy2; |
212 | dz12 = iz1 - jz2; |
213 | dx20 = ix2 - jx0; |
214 | dy20 = iy2 - jy0; |
215 | dz20 = iz2 - jz0; |
216 | dx21 = ix2 - jx1; |
217 | dy21 = iy2 - jy1; |
218 | dz21 = iz2 - jz1; |
219 | dx22 = ix2 - jx2; |
220 | dy22 = iy2 - jy2; |
221 | dz22 = iz2 - jz2; |
222 | |
223 | /* Calculate squared distance and things based on it */ |
224 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
225 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
226 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
227 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
228 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
229 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
230 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
231 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
232 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
233 | |
234 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
235 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
236 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
237 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
238 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
239 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
240 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
241 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
242 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
243 | |
244 | rinvsq00 = rinv00*rinv00; |
245 | rinvsq01 = rinv01*rinv01; |
246 | rinvsq02 = rinv02*rinv02; |
247 | rinvsq10 = rinv10*rinv10; |
248 | rinvsq11 = rinv11*rinv11; |
249 | rinvsq12 = rinv12*rinv12; |
250 | rinvsq20 = rinv20*rinv20; |
251 | rinvsq21 = rinv21*rinv21; |
252 | rinvsq22 = rinv22*rinv22; |
253 | |
254 | /************************** |
255 | * CALCULATE INTERACTIONS * |
256 | **************************/ |
257 | |
258 | /* REACTION-FIELD ELECTROSTATICS */ |
259 | velec = qq00*(rinv00+krf*rsq00-crf); |
260 | felec = qq00*(rinv00*rinvsq00-krf2); |
261 | |
262 | /* Update potential sums from outer loop */ |
263 | velecsum += velec; |
264 | |
265 | fscal = felec; |
266 | |
267 | /* Calculate temporary vectorial force */ |
268 | tx = fscal*dx00; |
269 | ty = fscal*dy00; |
270 | tz = fscal*dz00; |
271 | |
272 | /* Update vectorial force */ |
273 | fix0 += tx; |
274 | fiy0 += ty; |
275 | fiz0 += tz; |
276 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
277 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
278 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
279 | |
280 | /************************** |
281 | * CALCULATE INTERACTIONS * |
282 | **************************/ |
283 | |
284 | /* REACTION-FIELD ELECTROSTATICS */ |
285 | velec = qq01*(rinv01+krf*rsq01-crf); |
286 | felec = qq01*(rinv01*rinvsq01-krf2); |
287 | |
288 | /* Update potential sums from outer loop */ |
289 | velecsum += velec; |
290 | |
291 | fscal = felec; |
292 | |
293 | /* Calculate temporary vectorial force */ |
294 | tx = fscal*dx01; |
295 | ty = fscal*dy01; |
296 | tz = fscal*dz01; |
297 | |
298 | /* Update vectorial force */ |
299 | fix0 += tx; |
300 | fiy0 += ty; |
301 | fiz0 += tz; |
302 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
303 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
304 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
305 | |
306 | /************************** |
307 | * CALCULATE INTERACTIONS * |
308 | **************************/ |
309 | |
310 | /* REACTION-FIELD ELECTROSTATICS */ |
311 | velec = qq02*(rinv02+krf*rsq02-crf); |
312 | felec = qq02*(rinv02*rinvsq02-krf2); |
313 | |
314 | /* Update potential sums from outer loop */ |
315 | velecsum += velec; |
316 | |
317 | fscal = felec; |
318 | |
319 | /* Calculate temporary vectorial force */ |
320 | tx = fscal*dx02; |
321 | ty = fscal*dy02; |
322 | tz = fscal*dz02; |
323 | |
324 | /* Update vectorial force */ |
325 | fix0 += tx; |
326 | fiy0 += ty; |
327 | fiz0 += tz; |
328 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
329 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
330 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
331 | |
332 | /************************** |
333 | * CALCULATE INTERACTIONS * |
334 | **************************/ |
335 | |
336 | /* REACTION-FIELD ELECTROSTATICS */ |
337 | velec = qq10*(rinv10+krf*rsq10-crf); |
338 | felec = qq10*(rinv10*rinvsq10-krf2); |
339 | |
340 | /* Update potential sums from outer loop */ |
341 | velecsum += velec; |
342 | |
343 | fscal = felec; |
344 | |
345 | /* Calculate temporary vectorial force */ |
346 | tx = fscal*dx10; |
347 | ty = fscal*dy10; |
348 | tz = fscal*dz10; |
349 | |
350 | /* Update vectorial force */ |
351 | fix1 += tx; |
352 | fiy1 += ty; |
353 | fiz1 += tz; |
354 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
355 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
356 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
357 | |
358 | /************************** |
359 | * CALCULATE INTERACTIONS * |
360 | **************************/ |
361 | |
362 | /* REACTION-FIELD ELECTROSTATICS */ |
363 | velec = qq11*(rinv11+krf*rsq11-crf); |
364 | felec = qq11*(rinv11*rinvsq11-krf2); |
365 | |
366 | /* Update potential sums from outer loop */ |
367 | velecsum += velec; |
368 | |
369 | fscal = felec; |
370 | |
371 | /* Calculate temporary vectorial force */ |
372 | tx = fscal*dx11; |
373 | ty = fscal*dy11; |
374 | tz = fscal*dz11; |
375 | |
376 | /* Update vectorial force */ |
377 | fix1 += tx; |
378 | fiy1 += ty; |
379 | fiz1 += tz; |
380 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
381 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
382 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
383 | |
384 | /************************** |
385 | * CALCULATE INTERACTIONS * |
386 | **************************/ |
387 | |
388 | /* REACTION-FIELD ELECTROSTATICS */ |
389 | velec = qq12*(rinv12+krf*rsq12-crf); |
390 | felec = qq12*(rinv12*rinvsq12-krf2); |
391 | |
392 | /* Update potential sums from outer loop */ |
393 | velecsum += velec; |
394 | |
395 | fscal = felec; |
396 | |
397 | /* Calculate temporary vectorial force */ |
398 | tx = fscal*dx12; |
399 | ty = fscal*dy12; |
400 | tz = fscal*dz12; |
401 | |
402 | /* Update vectorial force */ |
403 | fix1 += tx; |
404 | fiy1 += ty; |
405 | fiz1 += tz; |
406 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
407 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
408 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
409 | |
410 | /************************** |
411 | * CALCULATE INTERACTIONS * |
412 | **************************/ |
413 | |
414 | /* REACTION-FIELD ELECTROSTATICS */ |
415 | velec = qq20*(rinv20+krf*rsq20-crf); |
416 | felec = qq20*(rinv20*rinvsq20-krf2); |
417 | |
418 | /* Update potential sums from outer loop */ |
419 | velecsum += velec; |
420 | |
421 | fscal = felec; |
422 | |
423 | /* Calculate temporary vectorial force */ |
424 | tx = fscal*dx20; |
425 | ty = fscal*dy20; |
426 | tz = fscal*dz20; |
427 | |
428 | /* Update vectorial force */ |
429 | fix2 += tx; |
430 | fiy2 += ty; |
431 | fiz2 += tz; |
432 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
433 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
434 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
435 | |
436 | /************************** |
437 | * CALCULATE INTERACTIONS * |
438 | **************************/ |
439 | |
440 | /* REACTION-FIELD ELECTROSTATICS */ |
441 | velec = qq21*(rinv21+krf*rsq21-crf); |
442 | felec = qq21*(rinv21*rinvsq21-krf2); |
443 | |
444 | /* Update potential sums from outer loop */ |
445 | velecsum += velec; |
446 | |
447 | fscal = felec; |
448 | |
449 | /* Calculate temporary vectorial force */ |
450 | tx = fscal*dx21; |
451 | ty = fscal*dy21; |
452 | tz = fscal*dz21; |
453 | |
454 | /* Update vectorial force */ |
455 | fix2 += tx; |
456 | fiy2 += ty; |
457 | fiz2 += tz; |
458 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
459 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
460 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
461 | |
462 | /************************** |
463 | * CALCULATE INTERACTIONS * |
464 | **************************/ |
465 | |
466 | /* REACTION-FIELD ELECTROSTATICS */ |
467 | velec = qq22*(rinv22+krf*rsq22-crf); |
468 | felec = qq22*(rinv22*rinvsq22-krf2); |
469 | |
470 | /* Update potential sums from outer loop */ |
471 | velecsum += velec; |
472 | |
473 | fscal = felec; |
474 | |
475 | /* Calculate temporary vectorial force */ |
476 | tx = fscal*dx22; |
477 | ty = fscal*dy22; |
478 | tz = fscal*dz22; |
479 | |
480 | /* Update vectorial force */ |
481 | fix2 += tx; |
482 | fiy2 += ty; |
483 | fiz2 += tz; |
484 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
485 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
486 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
487 | |
488 | /* Inner loop uses 279 flops */ |
489 | } |
490 | /* End of innermost loop */ |
491 | |
492 | tx = ty = tz = 0; |
493 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
494 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
495 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
496 | tx += fix0; |
497 | ty += fiy0; |
498 | tz += fiz0; |
499 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
500 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
501 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
502 | tx += fix1; |
503 | ty += fiy1; |
504 | tz += fiz1; |
505 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
506 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
507 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
508 | tx += fix2; |
509 | ty += fiy2; |
510 | tz += fiz2; |
511 | fshift[i_shift_offset+XX0] += tx; |
512 | fshift[i_shift_offset+YY1] += ty; |
513 | fshift[i_shift_offset+ZZ2] += tz; |
514 | |
515 | ggid = gid[iidx]; |
516 | /* Update potential energies */ |
517 | kernel_data->energygrp_elec[ggid] += velecsum; |
518 | |
519 | /* Increment number of inner iterations */ |
520 | inneriter += j_index_end - j_index_start; |
521 | |
522 | /* Outer loop uses 31 flops */ |
523 | } |
524 | |
525 | /* Increment number of outer iterations */ |
526 | outeriter += nri; |
527 | |
528 | /* Update outer/inner flops */ |
529 | |
530 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*279)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*31 + inneriter *279; |
531 | } |
532 | /* |
533 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_c |
534 | * Electrostatics interaction: ReactionField |
535 | * VdW interaction: None |
536 | * Geometry: Water3-Water3 |
537 | * Calculate force/pot: Force |
538 | */ |
539 | void |
540 | nb_kernel_ElecRF_VdwNone_GeomW3W3_F_c |
541 | (t_nblist * gmx_restrict__restrict nlist, |
542 | rvec * gmx_restrict__restrict xx, |
543 | rvec * gmx_restrict__restrict ff, |
544 | t_forcerec * gmx_restrict__restrict fr, |
545 | t_mdatoms * gmx_restrict__restrict mdatoms, |
546 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
547 | t_nrnb * gmx_restrict__restrict nrnb) |
548 | { |
549 | int i_shift_offset,i_coord_offset,j_coord_offset; |
550 | int j_index_start,j_index_end; |
551 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
552 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
553 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
554 | real *shiftvec,*fshift,*x,*f; |
555 | int vdwioffset0; |
556 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
557 | int vdwioffset1; |
558 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
559 | int vdwioffset2; |
560 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
561 | int vdwjidx0; |
562 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
563 | int vdwjidx1; |
564 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
565 | int vdwjidx2; |
566 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
567 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
568 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
569 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
570 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
571 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
572 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
573 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
574 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
575 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
576 | real velec,felec,velecsum,facel,crf,krf,krf2; |
577 | real *charge; |
578 | |
579 | x = xx[0]; |
580 | f = ff[0]; |
581 | |
582 | nri = nlist->nri; |
583 | iinr = nlist->iinr; |
584 | jindex = nlist->jindex; |
585 | jjnr = nlist->jjnr; |
586 | shiftidx = nlist->shift; |
587 | gid = nlist->gid; |
588 | shiftvec = fr->shift_vec[0]; |
589 | fshift = fr->fshift[0]; |
590 | facel = fr->epsfac; |
591 | charge = mdatoms->chargeA; |
592 | krf = fr->ic->k_rf; |
593 | krf2 = krf*2.0; |
594 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
595 | |
596 | /* Setup water-specific parameters */ |
597 | inr = nlist->iinr[0]; |
598 | iq0 = facel*charge[inr+0]; |
599 | iq1 = facel*charge[inr+1]; |
600 | iq2 = facel*charge[inr+2]; |
601 | |
602 | jq0 = charge[inr+0]; |
603 | jq1 = charge[inr+1]; |
604 | jq2 = charge[inr+2]; |
605 | qq00 = iq0*jq0; |
606 | qq01 = iq0*jq1; |
607 | qq02 = iq0*jq2; |
608 | qq10 = iq1*jq0; |
609 | qq11 = iq1*jq1; |
610 | qq12 = iq1*jq2; |
611 | qq20 = iq2*jq0; |
612 | qq21 = iq2*jq1; |
613 | qq22 = iq2*jq2; |
614 | |
615 | outeriter = 0; |
616 | inneriter = 0; |
617 | |
618 | /* Start outer loop over neighborlists */ |
619 | for(iidx=0; iidx<nri; iidx++) |
620 | { |
621 | /* Load shift vector for this list */ |
622 | i_shift_offset = DIM3*shiftidx[iidx]; |
623 | shX = shiftvec[i_shift_offset+XX0]; |
624 | shY = shiftvec[i_shift_offset+YY1]; |
625 | shZ = shiftvec[i_shift_offset+ZZ2]; |
626 | |
627 | /* Load limits for loop over neighbors */ |
628 | j_index_start = jindex[iidx]; |
629 | j_index_end = jindex[iidx+1]; |
630 | |
631 | /* Get outer coordinate index */ |
632 | inr = iinr[iidx]; |
633 | i_coord_offset = DIM3*inr; |
634 | |
635 | /* Load i particle coords and add shift vector */ |
636 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
637 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
638 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
639 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
640 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
641 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
642 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
643 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
644 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
645 | |
646 | fix0 = 0.0; |
647 | fiy0 = 0.0; |
648 | fiz0 = 0.0; |
649 | fix1 = 0.0; |
650 | fiy1 = 0.0; |
651 | fiz1 = 0.0; |
652 | fix2 = 0.0; |
653 | fiy2 = 0.0; |
654 | fiz2 = 0.0; |
655 | |
656 | /* Start inner kernel loop */ |
657 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
658 | { |
659 | /* Get j neighbor index, and coordinate index */ |
660 | jnr = jjnr[jidx]; |
661 | j_coord_offset = DIM3*jnr; |
662 | |
663 | /* load j atom coordinates */ |
664 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
665 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
666 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
667 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
668 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
669 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
670 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
671 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
672 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
673 | |
674 | /* Calculate displacement vector */ |
675 | dx00 = ix0 - jx0; |
676 | dy00 = iy0 - jy0; |
677 | dz00 = iz0 - jz0; |
678 | dx01 = ix0 - jx1; |
679 | dy01 = iy0 - jy1; |
680 | dz01 = iz0 - jz1; |
681 | dx02 = ix0 - jx2; |
682 | dy02 = iy0 - jy2; |
683 | dz02 = iz0 - jz2; |
684 | dx10 = ix1 - jx0; |
685 | dy10 = iy1 - jy0; |
686 | dz10 = iz1 - jz0; |
687 | dx11 = ix1 - jx1; |
688 | dy11 = iy1 - jy1; |
689 | dz11 = iz1 - jz1; |
690 | dx12 = ix1 - jx2; |
691 | dy12 = iy1 - jy2; |
692 | dz12 = iz1 - jz2; |
693 | dx20 = ix2 - jx0; |
694 | dy20 = iy2 - jy0; |
695 | dz20 = iz2 - jz0; |
696 | dx21 = ix2 - jx1; |
697 | dy21 = iy2 - jy1; |
698 | dz21 = iz2 - jz1; |
699 | dx22 = ix2 - jx2; |
700 | dy22 = iy2 - jy2; |
701 | dz22 = iz2 - jz2; |
702 | |
703 | /* Calculate squared distance and things based on it */ |
704 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
705 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
706 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
707 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
708 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
709 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
710 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
711 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
712 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
713 | |
714 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
715 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
716 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
717 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
718 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
719 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
720 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
721 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
722 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
723 | |
724 | rinvsq00 = rinv00*rinv00; |
725 | rinvsq01 = rinv01*rinv01; |
726 | rinvsq02 = rinv02*rinv02; |
727 | rinvsq10 = rinv10*rinv10; |
728 | rinvsq11 = rinv11*rinv11; |
729 | rinvsq12 = rinv12*rinv12; |
730 | rinvsq20 = rinv20*rinv20; |
731 | rinvsq21 = rinv21*rinv21; |
732 | rinvsq22 = rinv22*rinv22; |
733 | |
734 | /************************** |
735 | * CALCULATE INTERACTIONS * |
736 | **************************/ |
737 | |
738 | /* REACTION-FIELD ELECTROSTATICS */ |
739 | felec = qq00*(rinv00*rinvsq00-krf2); |
740 | |
741 | fscal = felec; |
742 | |
743 | /* Calculate temporary vectorial force */ |
744 | tx = fscal*dx00; |
745 | ty = fscal*dy00; |
746 | tz = fscal*dz00; |
747 | |
748 | /* Update vectorial force */ |
749 | fix0 += tx; |
750 | fiy0 += ty; |
751 | fiz0 += tz; |
752 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
753 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
754 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
755 | |
756 | /************************** |
757 | * CALCULATE INTERACTIONS * |
758 | **************************/ |
759 | |
760 | /* REACTION-FIELD ELECTROSTATICS */ |
761 | felec = qq01*(rinv01*rinvsq01-krf2); |
762 | |
763 | fscal = felec; |
764 | |
765 | /* Calculate temporary vectorial force */ |
766 | tx = fscal*dx01; |
767 | ty = fscal*dy01; |
768 | tz = fscal*dz01; |
769 | |
770 | /* Update vectorial force */ |
771 | fix0 += tx; |
772 | fiy0 += ty; |
773 | fiz0 += tz; |
774 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
775 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
776 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
777 | |
778 | /************************** |
779 | * CALCULATE INTERACTIONS * |
780 | **************************/ |
781 | |
782 | /* REACTION-FIELD ELECTROSTATICS */ |
783 | felec = qq02*(rinv02*rinvsq02-krf2); |
784 | |
785 | fscal = felec; |
786 | |
787 | /* Calculate temporary vectorial force */ |
788 | tx = fscal*dx02; |
789 | ty = fscal*dy02; |
790 | tz = fscal*dz02; |
791 | |
792 | /* Update vectorial force */ |
793 | fix0 += tx; |
794 | fiy0 += ty; |
795 | fiz0 += tz; |
796 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
797 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
798 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
799 | |
800 | /************************** |
801 | * CALCULATE INTERACTIONS * |
802 | **************************/ |
803 | |
804 | /* REACTION-FIELD ELECTROSTATICS */ |
805 | felec = qq10*(rinv10*rinvsq10-krf2); |
806 | |
807 | fscal = felec; |
808 | |
809 | /* Calculate temporary vectorial force */ |
810 | tx = fscal*dx10; |
811 | ty = fscal*dy10; |
812 | tz = fscal*dz10; |
813 | |
814 | /* Update vectorial force */ |
815 | fix1 += tx; |
816 | fiy1 += ty; |
817 | fiz1 += tz; |
818 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
819 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
820 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
821 | |
822 | /************************** |
823 | * CALCULATE INTERACTIONS * |
824 | **************************/ |
825 | |
826 | /* REACTION-FIELD ELECTROSTATICS */ |
827 | felec = qq11*(rinv11*rinvsq11-krf2); |
828 | |
829 | fscal = felec; |
830 | |
831 | /* Calculate temporary vectorial force */ |
832 | tx = fscal*dx11; |
833 | ty = fscal*dy11; |
834 | tz = fscal*dz11; |
835 | |
836 | /* Update vectorial force */ |
837 | fix1 += tx; |
838 | fiy1 += ty; |
839 | fiz1 += tz; |
840 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
841 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
842 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
843 | |
844 | /************************** |
845 | * CALCULATE INTERACTIONS * |
846 | **************************/ |
847 | |
848 | /* REACTION-FIELD ELECTROSTATICS */ |
849 | felec = qq12*(rinv12*rinvsq12-krf2); |
850 | |
851 | fscal = felec; |
852 | |
853 | /* Calculate temporary vectorial force */ |
854 | tx = fscal*dx12; |
855 | ty = fscal*dy12; |
856 | tz = fscal*dz12; |
857 | |
858 | /* Update vectorial force */ |
859 | fix1 += tx; |
860 | fiy1 += ty; |
861 | fiz1 += tz; |
862 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
863 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
864 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
865 | |
866 | /************************** |
867 | * CALCULATE INTERACTIONS * |
868 | **************************/ |
869 | |
870 | /* REACTION-FIELD ELECTROSTATICS */ |
871 | felec = qq20*(rinv20*rinvsq20-krf2); |
872 | |
873 | fscal = felec; |
874 | |
875 | /* Calculate temporary vectorial force */ |
876 | tx = fscal*dx20; |
877 | ty = fscal*dy20; |
878 | tz = fscal*dz20; |
879 | |
880 | /* Update vectorial force */ |
881 | fix2 += tx; |
882 | fiy2 += ty; |
883 | fiz2 += tz; |
884 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
885 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
886 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
887 | |
888 | /************************** |
889 | * CALCULATE INTERACTIONS * |
890 | **************************/ |
891 | |
892 | /* REACTION-FIELD ELECTROSTATICS */ |
893 | felec = qq21*(rinv21*rinvsq21-krf2); |
894 | |
895 | fscal = felec; |
896 | |
897 | /* Calculate temporary vectorial force */ |
898 | tx = fscal*dx21; |
899 | ty = fscal*dy21; |
900 | tz = fscal*dz21; |
901 | |
902 | /* Update vectorial force */ |
903 | fix2 += tx; |
904 | fiy2 += ty; |
905 | fiz2 += tz; |
906 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
907 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
908 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
909 | |
910 | /************************** |
911 | * CALCULATE INTERACTIONS * |
912 | **************************/ |
913 | |
914 | /* REACTION-FIELD ELECTROSTATICS */ |
915 | felec = qq22*(rinv22*rinvsq22-krf2); |
916 | |
917 | fscal = felec; |
918 | |
919 | /* Calculate temporary vectorial force */ |
920 | tx = fscal*dx22; |
921 | ty = fscal*dy22; |
922 | tz = fscal*dz22; |
923 | |
924 | /* Update vectorial force */ |
925 | fix2 += tx; |
926 | fiy2 += ty; |
927 | fiz2 += tz; |
928 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
929 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
930 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
931 | |
932 | /* Inner loop uses 234 flops */ |
933 | } |
934 | /* End of innermost loop */ |
935 | |
936 | tx = ty = tz = 0; |
937 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
938 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
939 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
940 | tx += fix0; |
941 | ty += fiy0; |
942 | tz += fiz0; |
943 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
944 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
945 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
946 | tx += fix1; |
947 | ty += fiy1; |
948 | tz += fiz1; |
949 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
950 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
951 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
952 | tx += fix2; |
953 | ty += fiy2; |
954 | tz += fiz2; |
955 | fshift[i_shift_offset+XX0] += tx; |
956 | fshift[i_shift_offset+YY1] += ty; |
957 | fshift[i_shift_offset+ZZ2] += tz; |
958 | |
959 | /* Increment number of inner iterations */ |
960 | inneriter += j_index_end - j_index_start; |
961 | |
962 | /* Outer loop uses 30 flops */ |
963 | } |
964 | |
965 | /* Increment number of outer iterations */ |
966 | outeriter += nri; |
967 | |
968 | /* Update outer/inner flops */ |
969 | |
970 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*30 + inneriter *234; |
971 | } |