File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW3W3_c.c |
Location: | line 709, column 5 |
Description: | Value stored to 'rvdw' 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 | * |
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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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25 | * consider that scientific software is very special. Version |
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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_ElecRFCut_VdwBhamSh_GeomW3W3_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwBhamSh_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 | |
100 | x = xx[0]; |
101 | f = ff[0]; |
102 | |
103 | nri = nlist->nri; |
104 | iinr = nlist->iinr; |
105 | jindex = nlist->jindex; |
106 | jjnr = nlist->jjnr; |
107 | shiftidx = nlist->shift; |
108 | gid = nlist->gid; |
109 | shiftvec = fr->shift_vec[0]; |
110 | fshift = fr->fshift[0]; |
111 | facel = fr->epsfac; |
112 | charge = mdatoms->chargeA; |
113 | krf = fr->ic->k_rf; |
114 | krf2 = krf*2.0; |
115 | crf = fr->ic->c_rf; |
116 | nvdwtype = fr->ntype; |
117 | vdwparam = fr->nbfp; |
118 | vdwtype = mdatoms->typeA; |
119 | |
120 | /* Setup water-specific parameters */ |
121 | inr = nlist->iinr[0]; |
122 | iq0 = facel*charge[inr+0]; |
123 | iq1 = facel*charge[inr+1]; |
124 | iq2 = facel*charge[inr+2]; |
125 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
126 | |
127 | jq0 = charge[inr+0]; |
128 | jq1 = charge[inr+1]; |
129 | jq2 = charge[inr+2]; |
130 | vdwjidx0 = 3*vdwtype[inr+0]; |
131 | qq00 = iq0*jq0; |
132 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
133 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
134 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
135 | qq01 = iq0*jq1; |
136 | qq02 = iq0*jq2; |
137 | qq10 = iq1*jq0; |
138 | qq11 = iq1*jq1; |
139 | qq12 = iq1*jq2; |
140 | qq20 = iq2*jq0; |
141 | qq21 = iq2*jq1; |
142 | qq22 = iq2*jq2; |
143 | |
144 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
145 | rcutoff = fr->rcoulomb; |
146 | rcutoff2 = rcutoff*rcutoff; |
147 | |
148 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
149 | rvdw = fr->rvdw; |
150 | |
151 | outeriter = 0; |
152 | inneriter = 0; |
153 | |
154 | /* Start outer loop over neighborlists */ |
155 | for(iidx=0; iidx<nri; iidx++) |
156 | { |
157 | /* Load shift vector for this list */ |
158 | i_shift_offset = DIM3*shiftidx[iidx]; |
159 | shX = shiftvec[i_shift_offset+XX0]; |
160 | shY = shiftvec[i_shift_offset+YY1]; |
161 | shZ = shiftvec[i_shift_offset+ZZ2]; |
162 | |
163 | /* Load limits for loop over neighbors */ |
164 | j_index_start = jindex[iidx]; |
165 | j_index_end = jindex[iidx+1]; |
166 | |
167 | /* Get outer coordinate index */ |
168 | inr = iinr[iidx]; |
169 | i_coord_offset = DIM3*inr; |
170 | |
171 | /* Load i particle coords and add shift vector */ |
172 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
173 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
174 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
175 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
176 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
177 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
178 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
179 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
180 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
181 | |
182 | fix0 = 0.0; |
183 | fiy0 = 0.0; |
184 | fiz0 = 0.0; |
185 | fix1 = 0.0; |
186 | fiy1 = 0.0; |
187 | fiz1 = 0.0; |
188 | fix2 = 0.0; |
189 | fiy2 = 0.0; |
190 | fiz2 = 0.0; |
191 | |
192 | /* Reset potential sums */ |
193 | velecsum = 0.0; |
194 | vvdwsum = 0.0; |
195 | |
196 | /* Start inner kernel loop */ |
197 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
198 | { |
199 | /* Get j neighbor index, and coordinate index */ |
200 | jnr = jjnr[jidx]; |
201 | j_coord_offset = DIM3*jnr; |
202 | |
203 | /* load j atom coordinates */ |
204 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
205 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
206 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
207 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
208 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
209 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
210 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
211 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
212 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
213 | |
214 | /* Calculate displacement vector */ |
215 | dx00 = ix0 - jx0; |
216 | dy00 = iy0 - jy0; |
217 | dz00 = iz0 - jz0; |
218 | dx01 = ix0 - jx1; |
219 | dy01 = iy0 - jy1; |
220 | dz01 = iz0 - jz1; |
221 | dx02 = ix0 - jx2; |
222 | dy02 = iy0 - jy2; |
223 | dz02 = iz0 - jz2; |
224 | dx10 = ix1 - jx0; |
225 | dy10 = iy1 - jy0; |
226 | dz10 = iz1 - jz0; |
227 | dx11 = ix1 - jx1; |
228 | dy11 = iy1 - jy1; |
229 | dz11 = iz1 - jz1; |
230 | dx12 = ix1 - jx2; |
231 | dy12 = iy1 - jy2; |
232 | dz12 = iz1 - jz2; |
233 | dx20 = ix2 - jx0; |
234 | dy20 = iy2 - jy0; |
235 | dz20 = iz2 - jz0; |
236 | dx21 = ix2 - jx1; |
237 | dy21 = iy2 - jy1; |
238 | dz21 = iz2 - jz1; |
239 | dx22 = ix2 - jx2; |
240 | dy22 = iy2 - jy2; |
241 | dz22 = iz2 - jz2; |
242 | |
243 | /* Calculate squared distance and things based on it */ |
244 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
245 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
246 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
247 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
248 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
249 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
250 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
251 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
252 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
253 | |
254 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
255 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
256 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
257 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
258 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
259 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
260 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
261 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
262 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
263 | |
264 | rinvsq00 = rinv00*rinv00; |
265 | rinvsq01 = rinv01*rinv01; |
266 | rinvsq02 = rinv02*rinv02; |
267 | rinvsq10 = rinv10*rinv10; |
268 | rinvsq11 = rinv11*rinv11; |
269 | rinvsq12 = rinv12*rinv12; |
270 | rinvsq20 = rinv20*rinv20; |
271 | rinvsq21 = rinv21*rinv21; |
272 | rinvsq22 = rinv22*rinv22; |
273 | |
274 | /************************** |
275 | * CALCULATE INTERACTIONS * |
276 | **************************/ |
277 | |
278 | if (rsq00<rcutoff2) |
279 | { |
280 | |
281 | r00 = rsq00*rinv00; |
282 | |
283 | /* REACTION-FIELD ELECTROSTATICS */ |
284 | velec = qq00*(rinv00+krf*rsq00-crf); |
285 | felec = qq00*(rinv00*rinvsq00-krf2); |
286 | |
287 | /* BUCKINGHAM DISPERSION/REPULSION */ |
288 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
289 | vvdw6 = c6_00*rinvsix; |
290 | br = cexp2_00*r00; |
291 | vvdwexp = cexp1_00*exp(-br); |
292 | vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
293 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
294 | |
295 | /* Update potential sums from outer loop */ |
296 | velecsum += velec; |
297 | vvdwsum += vvdw; |
298 | |
299 | fscal = felec+fvdw; |
300 | |
301 | /* Calculate temporary vectorial force */ |
302 | tx = fscal*dx00; |
303 | ty = fscal*dy00; |
304 | tz = fscal*dz00; |
305 | |
306 | /* Update vectorial force */ |
307 | fix0 += tx; |
308 | fiy0 += ty; |
309 | fiz0 += tz; |
310 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
311 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
312 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
313 | |
314 | } |
315 | |
316 | /************************** |
317 | * CALCULATE INTERACTIONS * |
318 | **************************/ |
319 | |
320 | if (rsq01<rcutoff2) |
321 | { |
322 | |
323 | /* REACTION-FIELD ELECTROSTATICS */ |
324 | velec = qq01*(rinv01+krf*rsq01-crf); |
325 | felec = qq01*(rinv01*rinvsq01-krf2); |
326 | |
327 | /* Update potential sums from outer loop */ |
328 | velecsum += velec; |
329 | |
330 | fscal = felec; |
331 | |
332 | /* Calculate temporary vectorial force */ |
333 | tx = fscal*dx01; |
334 | ty = fscal*dy01; |
335 | tz = fscal*dz01; |
336 | |
337 | /* Update vectorial force */ |
338 | fix0 += tx; |
339 | fiy0 += ty; |
340 | fiz0 += tz; |
341 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
342 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
343 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
344 | |
345 | } |
346 | |
347 | /************************** |
348 | * CALCULATE INTERACTIONS * |
349 | **************************/ |
350 | |
351 | if (rsq02<rcutoff2) |
352 | { |
353 | |
354 | /* REACTION-FIELD ELECTROSTATICS */ |
355 | velec = qq02*(rinv02+krf*rsq02-crf); |
356 | felec = qq02*(rinv02*rinvsq02-krf2); |
357 | |
358 | /* Update potential sums from outer loop */ |
359 | velecsum += velec; |
360 | |
361 | fscal = felec; |
362 | |
363 | /* Calculate temporary vectorial force */ |
364 | tx = fscal*dx02; |
365 | ty = fscal*dy02; |
366 | tz = fscal*dz02; |
367 | |
368 | /* Update vectorial force */ |
369 | fix0 += tx; |
370 | fiy0 += ty; |
371 | fiz0 += tz; |
372 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
373 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
374 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
375 | |
376 | } |
377 | |
378 | /************************** |
379 | * CALCULATE INTERACTIONS * |
380 | **************************/ |
381 | |
382 | if (rsq10<rcutoff2) |
383 | { |
384 | |
385 | /* REACTION-FIELD ELECTROSTATICS */ |
386 | velec = qq10*(rinv10+krf*rsq10-crf); |
387 | felec = qq10*(rinv10*rinvsq10-krf2); |
388 | |
389 | /* Update potential sums from outer loop */ |
390 | velecsum += velec; |
391 | |
392 | fscal = felec; |
393 | |
394 | /* Calculate temporary vectorial force */ |
395 | tx = fscal*dx10; |
396 | ty = fscal*dy10; |
397 | tz = fscal*dz10; |
398 | |
399 | /* Update vectorial force */ |
400 | fix1 += tx; |
401 | fiy1 += ty; |
402 | fiz1 += tz; |
403 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
404 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
405 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
406 | |
407 | } |
408 | |
409 | /************************** |
410 | * CALCULATE INTERACTIONS * |
411 | **************************/ |
412 | |
413 | if (rsq11<rcutoff2) |
414 | { |
415 | |
416 | /* REACTION-FIELD ELECTROSTATICS */ |
417 | velec = qq11*(rinv11+krf*rsq11-crf); |
418 | felec = qq11*(rinv11*rinvsq11-krf2); |
419 | |
420 | /* Update potential sums from outer loop */ |
421 | velecsum += velec; |
422 | |
423 | fscal = felec; |
424 | |
425 | /* Calculate temporary vectorial force */ |
426 | tx = fscal*dx11; |
427 | ty = fscal*dy11; |
428 | tz = fscal*dz11; |
429 | |
430 | /* Update vectorial force */ |
431 | fix1 += tx; |
432 | fiy1 += ty; |
433 | fiz1 += tz; |
434 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
435 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
436 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
437 | |
438 | } |
439 | |
440 | /************************** |
441 | * CALCULATE INTERACTIONS * |
442 | **************************/ |
443 | |
444 | if (rsq12<rcutoff2) |
445 | { |
446 | |
447 | /* REACTION-FIELD ELECTROSTATICS */ |
448 | velec = qq12*(rinv12+krf*rsq12-crf); |
449 | felec = qq12*(rinv12*rinvsq12-krf2); |
450 | |
451 | /* Update potential sums from outer loop */ |
452 | velecsum += velec; |
453 | |
454 | fscal = felec; |
455 | |
456 | /* Calculate temporary vectorial force */ |
457 | tx = fscal*dx12; |
458 | ty = fscal*dy12; |
459 | tz = fscal*dz12; |
460 | |
461 | /* Update vectorial force */ |
462 | fix1 += tx; |
463 | fiy1 += ty; |
464 | fiz1 += tz; |
465 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
466 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
467 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
468 | |
469 | } |
470 | |
471 | /************************** |
472 | * CALCULATE INTERACTIONS * |
473 | **************************/ |
474 | |
475 | if (rsq20<rcutoff2) |
476 | { |
477 | |
478 | /* REACTION-FIELD ELECTROSTATICS */ |
479 | velec = qq20*(rinv20+krf*rsq20-crf); |
480 | felec = qq20*(rinv20*rinvsq20-krf2); |
481 | |
482 | /* Update potential sums from outer loop */ |
483 | velecsum += velec; |
484 | |
485 | fscal = felec; |
486 | |
487 | /* Calculate temporary vectorial force */ |
488 | tx = fscal*dx20; |
489 | ty = fscal*dy20; |
490 | tz = fscal*dz20; |
491 | |
492 | /* Update vectorial force */ |
493 | fix2 += tx; |
494 | fiy2 += ty; |
495 | fiz2 += tz; |
496 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
497 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
498 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
499 | |
500 | } |
501 | |
502 | /************************** |
503 | * CALCULATE INTERACTIONS * |
504 | **************************/ |
505 | |
506 | if (rsq21<rcutoff2) |
507 | { |
508 | |
509 | /* REACTION-FIELD ELECTROSTATICS */ |
510 | velec = qq21*(rinv21+krf*rsq21-crf); |
511 | felec = qq21*(rinv21*rinvsq21-krf2); |
512 | |
513 | /* Update potential sums from outer loop */ |
514 | velecsum += velec; |
515 | |
516 | fscal = felec; |
517 | |
518 | /* Calculate temporary vectorial force */ |
519 | tx = fscal*dx21; |
520 | ty = fscal*dy21; |
521 | tz = fscal*dz21; |
522 | |
523 | /* Update vectorial force */ |
524 | fix2 += tx; |
525 | fiy2 += ty; |
526 | fiz2 += tz; |
527 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
528 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
529 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
530 | |
531 | } |
532 | |
533 | /************************** |
534 | * CALCULATE INTERACTIONS * |
535 | **************************/ |
536 | |
537 | if (rsq22<rcutoff2) |
538 | { |
539 | |
540 | /* REACTION-FIELD ELECTROSTATICS */ |
541 | velec = qq22*(rinv22+krf*rsq22-crf); |
542 | felec = qq22*(rinv22*rinvsq22-krf2); |
543 | |
544 | /* Update potential sums from outer loop */ |
545 | velecsum += velec; |
546 | |
547 | fscal = felec; |
548 | |
549 | /* Calculate temporary vectorial force */ |
550 | tx = fscal*dx22; |
551 | ty = fscal*dy22; |
552 | tz = fscal*dz22; |
553 | |
554 | /* Update vectorial force */ |
555 | fix2 += tx; |
556 | fiy2 += ty; |
557 | fiz2 += tz; |
558 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
559 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
560 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
561 | |
562 | } |
563 | |
564 | /* Inner loop uses 349 flops */ |
565 | } |
566 | /* End of innermost loop */ |
567 | |
568 | tx = ty = tz = 0; |
569 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
570 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
571 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
572 | tx += fix0; |
573 | ty += fiy0; |
574 | tz += fiz0; |
575 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
576 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
577 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
578 | tx += fix1; |
579 | ty += fiy1; |
580 | tz += fiz1; |
581 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
582 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
583 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
584 | tx += fix2; |
585 | ty += fiy2; |
586 | tz += fiz2; |
587 | fshift[i_shift_offset+XX0] += tx; |
588 | fshift[i_shift_offset+YY1] += ty; |
589 | fshift[i_shift_offset+ZZ2] += tz; |
590 | |
591 | ggid = gid[iidx]; |
592 | /* Update potential energies */ |
593 | kernel_data->energygrp_elec[ggid] += velecsum; |
594 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
595 | |
596 | /* Increment number of inner iterations */ |
597 | inneriter += j_index_end - j_index_start; |
598 | |
599 | /* Outer loop uses 32 flops */ |
600 | } |
601 | |
602 | /* Increment number of outer iterations */ |
603 | outeriter += nri; |
604 | |
605 | /* Update outer/inner flops */ |
606 | |
607 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*349)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*349; |
608 | } |
609 | /* |
610 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomW3W3_F_c |
611 | * Electrostatics interaction: ReactionField |
612 | * VdW interaction: Buckingham |
613 | * Geometry: Water3-Water3 |
614 | * Calculate force/pot: Force |
615 | */ |
616 | void |
617 | nb_kernel_ElecRFCut_VdwBhamSh_GeomW3W3_F_c |
618 | (t_nblist * gmx_restrict__restrict nlist, |
619 | rvec * gmx_restrict__restrict xx, |
620 | rvec * gmx_restrict__restrict ff, |
621 | t_forcerec * gmx_restrict__restrict fr, |
622 | t_mdatoms * gmx_restrict__restrict mdatoms, |
623 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
624 | t_nrnb * gmx_restrict__restrict nrnb) |
625 | { |
626 | int i_shift_offset,i_coord_offset,j_coord_offset; |
627 | int j_index_start,j_index_end; |
628 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
629 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
630 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
631 | real *shiftvec,*fshift,*x,*f; |
632 | int vdwioffset0; |
633 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
634 | int vdwioffset1; |
635 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
636 | int vdwioffset2; |
637 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
638 | int vdwjidx0; |
639 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
640 | int vdwjidx1; |
641 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
642 | int vdwjidx2; |
643 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
644 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
645 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
646 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
647 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
648 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
649 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
650 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
651 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
652 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
653 | real velec,felec,velecsum,facel,crf,krf,krf2; |
654 | real *charge; |
655 | int nvdwtype; |
656 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
657 | int *vdwtype; |
658 | real *vdwparam; |
659 | |
660 | x = xx[0]; |
661 | f = ff[0]; |
662 | |
663 | nri = nlist->nri; |
664 | iinr = nlist->iinr; |
665 | jindex = nlist->jindex; |
666 | jjnr = nlist->jjnr; |
667 | shiftidx = nlist->shift; |
668 | gid = nlist->gid; |
669 | shiftvec = fr->shift_vec[0]; |
670 | fshift = fr->fshift[0]; |
671 | facel = fr->epsfac; |
672 | charge = mdatoms->chargeA; |
673 | krf = fr->ic->k_rf; |
674 | krf2 = krf*2.0; |
675 | crf = fr->ic->c_rf; |
676 | nvdwtype = fr->ntype; |
677 | vdwparam = fr->nbfp; |
678 | vdwtype = mdatoms->typeA; |
679 | |
680 | /* Setup water-specific parameters */ |
681 | inr = nlist->iinr[0]; |
682 | iq0 = facel*charge[inr+0]; |
683 | iq1 = facel*charge[inr+1]; |
684 | iq2 = facel*charge[inr+2]; |
685 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
686 | |
687 | jq0 = charge[inr+0]; |
688 | jq1 = charge[inr+1]; |
689 | jq2 = charge[inr+2]; |
690 | vdwjidx0 = 3*vdwtype[inr+0]; |
691 | qq00 = iq0*jq0; |
692 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
693 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
694 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
695 | qq01 = iq0*jq1; |
696 | qq02 = iq0*jq2; |
697 | qq10 = iq1*jq0; |
698 | qq11 = iq1*jq1; |
699 | qq12 = iq1*jq2; |
700 | qq20 = iq2*jq0; |
701 | qq21 = iq2*jq1; |
702 | qq22 = iq2*jq2; |
703 | |
704 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
705 | rcutoff = fr->rcoulomb; |
706 | rcutoff2 = rcutoff*rcutoff; |
707 | |
708 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
709 | rvdw = fr->rvdw; |
Value stored to 'rvdw' is never read | |
710 | |
711 | outeriter = 0; |
712 | inneriter = 0; |
713 | |
714 | /* Start outer loop over neighborlists */ |
715 | for(iidx=0; iidx<nri; iidx++) |
716 | { |
717 | /* Load shift vector for this list */ |
718 | i_shift_offset = DIM3*shiftidx[iidx]; |
719 | shX = shiftvec[i_shift_offset+XX0]; |
720 | shY = shiftvec[i_shift_offset+YY1]; |
721 | shZ = shiftvec[i_shift_offset+ZZ2]; |
722 | |
723 | /* Load limits for loop over neighbors */ |
724 | j_index_start = jindex[iidx]; |
725 | j_index_end = jindex[iidx+1]; |
726 | |
727 | /* Get outer coordinate index */ |
728 | inr = iinr[iidx]; |
729 | i_coord_offset = DIM3*inr; |
730 | |
731 | /* Load i particle coords and add shift vector */ |
732 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
733 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
734 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
735 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
736 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
737 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
738 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
739 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
740 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
741 | |
742 | fix0 = 0.0; |
743 | fiy0 = 0.0; |
744 | fiz0 = 0.0; |
745 | fix1 = 0.0; |
746 | fiy1 = 0.0; |
747 | fiz1 = 0.0; |
748 | fix2 = 0.0; |
749 | fiy2 = 0.0; |
750 | fiz2 = 0.0; |
751 | |
752 | /* Start inner kernel loop */ |
753 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
754 | { |
755 | /* Get j neighbor index, and coordinate index */ |
756 | jnr = jjnr[jidx]; |
757 | j_coord_offset = DIM3*jnr; |
758 | |
759 | /* load j atom coordinates */ |
760 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
761 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
762 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
763 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
764 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
765 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
766 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
767 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
768 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
769 | |
770 | /* Calculate displacement vector */ |
771 | dx00 = ix0 - jx0; |
772 | dy00 = iy0 - jy0; |
773 | dz00 = iz0 - jz0; |
774 | dx01 = ix0 - jx1; |
775 | dy01 = iy0 - jy1; |
776 | dz01 = iz0 - jz1; |
777 | dx02 = ix0 - jx2; |
778 | dy02 = iy0 - jy2; |
779 | dz02 = iz0 - jz2; |
780 | dx10 = ix1 - jx0; |
781 | dy10 = iy1 - jy0; |
782 | dz10 = iz1 - jz0; |
783 | dx11 = ix1 - jx1; |
784 | dy11 = iy1 - jy1; |
785 | dz11 = iz1 - jz1; |
786 | dx12 = ix1 - jx2; |
787 | dy12 = iy1 - jy2; |
788 | dz12 = iz1 - jz2; |
789 | dx20 = ix2 - jx0; |
790 | dy20 = iy2 - jy0; |
791 | dz20 = iz2 - jz0; |
792 | dx21 = ix2 - jx1; |
793 | dy21 = iy2 - jy1; |
794 | dz21 = iz2 - jz1; |
795 | dx22 = ix2 - jx2; |
796 | dy22 = iy2 - jy2; |
797 | dz22 = iz2 - jz2; |
798 | |
799 | /* Calculate squared distance and things based on it */ |
800 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
801 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
802 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
803 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
804 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
805 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
806 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
807 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
808 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
809 | |
810 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
811 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
812 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
813 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
814 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
815 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
816 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
817 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
818 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
819 | |
820 | rinvsq00 = rinv00*rinv00; |
821 | rinvsq01 = rinv01*rinv01; |
822 | rinvsq02 = rinv02*rinv02; |
823 | rinvsq10 = rinv10*rinv10; |
824 | rinvsq11 = rinv11*rinv11; |
825 | rinvsq12 = rinv12*rinv12; |
826 | rinvsq20 = rinv20*rinv20; |
827 | rinvsq21 = rinv21*rinv21; |
828 | rinvsq22 = rinv22*rinv22; |
829 | |
830 | /************************** |
831 | * CALCULATE INTERACTIONS * |
832 | **************************/ |
833 | |
834 | if (rsq00<rcutoff2) |
835 | { |
836 | |
837 | r00 = rsq00*rinv00; |
838 | |
839 | /* REACTION-FIELD ELECTROSTATICS */ |
840 | felec = qq00*(rinv00*rinvsq00-krf2); |
841 | |
842 | /* BUCKINGHAM DISPERSION/REPULSION */ |
843 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
844 | vvdw6 = c6_00*rinvsix; |
845 | br = cexp2_00*r00; |
846 | vvdwexp = cexp1_00*exp(-br); |
847 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
848 | |
849 | fscal = felec+fvdw; |
850 | |
851 | /* Calculate temporary vectorial force */ |
852 | tx = fscal*dx00; |
853 | ty = fscal*dy00; |
854 | tz = fscal*dz00; |
855 | |
856 | /* Update vectorial force */ |
857 | fix0 += tx; |
858 | fiy0 += ty; |
859 | fiz0 += tz; |
860 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
861 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
862 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
863 | |
864 | } |
865 | |
866 | /************************** |
867 | * CALCULATE INTERACTIONS * |
868 | **************************/ |
869 | |
870 | if (rsq01<rcutoff2) |
871 | { |
872 | |
873 | /* REACTION-FIELD ELECTROSTATICS */ |
874 | felec = qq01*(rinv01*rinvsq01-krf2); |
875 | |
876 | fscal = felec; |
877 | |
878 | /* Calculate temporary vectorial force */ |
879 | tx = fscal*dx01; |
880 | ty = fscal*dy01; |
881 | tz = fscal*dz01; |
882 | |
883 | /* Update vectorial force */ |
884 | fix0 += tx; |
885 | fiy0 += ty; |
886 | fiz0 += tz; |
887 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
888 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
889 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
890 | |
891 | } |
892 | |
893 | /************************** |
894 | * CALCULATE INTERACTIONS * |
895 | **************************/ |
896 | |
897 | if (rsq02<rcutoff2) |
898 | { |
899 | |
900 | /* REACTION-FIELD ELECTROSTATICS */ |
901 | felec = qq02*(rinv02*rinvsq02-krf2); |
902 | |
903 | fscal = felec; |
904 | |
905 | /* Calculate temporary vectorial force */ |
906 | tx = fscal*dx02; |
907 | ty = fscal*dy02; |
908 | tz = fscal*dz02; |
909 | |
910 | /* Update vectorial force */ |
911 | fix0 += tx; |
912 | fiy0 += ty; |
913 | fiz0 += tz; |
914 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
915 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
916 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
917 | |
918 | } |
919 | |
920 | /************************** |
921 | * CALCULATE INTERACTIONS * |
922 | **************************/ |
923 | |
924 | if (rsq10<rcutoff2) |
925 | { |
926 | |
927 | /* REACTION-FIELD ELECTROSTATICS */ |
928 | felec = qq10*(rinv10*rinvsq10-krf2); |
929 | |
930 | fscal = felec; |
931 | |
932 | /* Calculate temporary vectorial force */ |
933 | tx = fscal*dx10; |
934 | ty = fscal*dy10; |
935 | tz = fscal*dz10; |
936 | |
937 | /* Update vectorial force */ |
938 | fix1 += tx; |
939 | fiy1 += ty; |
940 | fiz1 += tz; |
941 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
942 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
943 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
944 | |
945 | } |
946 | |
947 | /************************** |
948 | * CALCULATE INTERACTIONS * |
949 | **************************/ |
950 | |
951 | if (rsq11<rcutoff2) |
952 | { |
953 | |
954 | /* REACTION-FIELD ELECTROSTATICS */ |
955 | felec = qq11*(rinv11*rinvsq11-krf2); |
956 | |
957 | fscal = felec; |
958 | |
959 | /* Calculate temporary vectorial force */ |
960 | tx = fscal*dx11; |
961 | ty = fscal*dy11; |
962 | tz = fscal*dz11; |
963 | |
964 | /* Update vectorial force */ |
965 | fix1 += tx; |
966 | fiy1 += ty; |
967 | fiz1 += tz; |
968 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
969 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
970 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
971 | |
972 | } |
973 | |
974 | /************************** |
975 | * CALCULATE INTERACTIONS * |
976 | **************************/ |
977 | |
978 | if (rsq12<rcutoff2) |
979 | { |
980 | |
981 | /* REACTION-FIELD ELECTROSTATICS */ |
982 | felec = qq12*(rinv12*rinvsq12-krf2); |
983 | |
984 | fscal = felec; |
985 | |
986 | /* Calculate temporary vectorial force */ |
987 | tx = fscal*dx12; |
988 | ty = fscal*dy12; |
989 | tz = fscal*dz12; |
990 | |
991 | /* Update vectorial force */ |
992 | fix1 += tx; |
993 | fiy1 += ty; |
994 | fiz1 += tz; |
995 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
996 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
997 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
998 | |
999 | } |
1000 | |
1001 | /************************** |
1002 | * CALCULATE INTERACTIONS * |
1003 | **************************/ |
1004 | |
1005 | if (rsq20<rcutoff2) |
1006 | { |
1007 | |
1008 | /* REACTION-FIELD ELECTROSTATICS */ |
1009 | felec = qq20*(rinv20*rinvsq20-krf2); |
1010 | |
1011 | fscal = felec; |
1012 | |
1013 | /* Calculate temporary vectorial force */ |
1014 | tx = fscal*dx20; |
1015 | ty = fscal*dy20; |
1016 | tz = fscal*dz20; |
1017 | |
1018 | /* Update vectorial force */ |
1019 | fix2 += tx; |
1020 | fiy2 += ty; |
1021 | fiz2 += tz; |
1022 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1023 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1024 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1025 | |
1026 | } |
1027 | |
1028 | /************************** |
1029 | * CALCULATE INTERACTIONS * |
1030 | **************************/ |
1031 | |
1032 | if (rsq21<rcutoff2) |
1033 | { |
1034 | |
1035 | /* REACTION-FIELD ELECTROSTATICS */ |
1036 | felec = qq21*(rinv21*rinvsq21-krf2); |
1037 | |
1038 | fscal = felec; |
1039 | |
1040 | /* Calculate temporary vectorial force */ |
1041 | tx = fscal*dx21; |
1042 | ty = fscal*dy21; |
1043 | tz = fscal*dz21; |
1044 | |
1045 | /* Update vectorial force */ |
1046 | fix2 += tx; |
1047 | fiy2 += ty; |
1048 | fiz2 += tz; |
1049 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1050 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1051 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1052 | |
1053 | } |
1054 | |
1055 | /************************** |
1056 | * CALCULATE INTERACTIONS * |
1057 | **************************/ |
1058 | |
1059 | if (rsq22<rcutoff2) |
1060 | { |
1061 | |
1062 | /* REACTION-FIELD ELECTROSTATICS */ |
1063 | felec = qq22*(rinv22*rinvsq22-krf2); |
1064 | |
1065 | fscal = felec; |
1066 | |
1067 | /* Calculate temporary vectorial force */ |
1068 | tx = fscal*dx22; |
1069 | ty = fscal*dy22; |
1070 | tz = fscal*dz22; |
1071 | |
1072 | /* Update vectorial force */ |
1073 | fix2 += tx; |
1074 | fiy2 += ty; |
1075 | fiz2 += tz; |
1076 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1077 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1078 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1079 | |
1080 | } |
1081 | |
1082 | /* Inner loop uses 270 flops */ |
1083 | } |
1084 | /* End of innermost loop */ |
1085 | |
1086 | tx = ty = tz = 0; |
1087 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1088 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1089 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1090 | tx += fix0; |
1091 | ty += fiy0; |
1092 | tz += fiz0; |
1093 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1094 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1095 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1096 | tx += fix1; |
1097 | ty += fiy1; |
1098 | tz += fiz1; |
1099 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1100 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1101 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1102 | tx += fix2; |
1103 | ty += fiy2; |
1104 | tz += fiz2; |
1105 | fshift[i_shift_offset+XX0] += tx; |
1106 | fshift[i_shift_offset+YY1] += ty; |
1107 | fshift[i_shift_offset+ZZ2] += tz; |
1108 | |
1109 | /* Increment number of inner iterations */ |
1110 | inneriter += j_index_end - j_index_start; |
1111 | |
1112 | /* Outer loop uses 30 flops */ |
1113 | } |
1114 | |
1115 | /* Increment number of outer iterations */ |
1116 | outeriter += nri; |
1117 | |
1118 | /* Update outer/inner flops */ |
1119 | |
1120 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*270)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *270; |
1121 | } |