File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_GeomW3W3_c.c |
Location: | line 623, 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, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
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 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
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_VdwBham_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_ElecRF_VdwBham_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 | outeriter = 0; |
145 | inneriter = 0; |
146 | |
147 | /* Start outer loop over neighborlists */ |
148 | for(iidx=0; iidx<nri; iidx++) |
149 | { |
150 | /* Load shift vector for this list */ |
151 | i_shift_offset = DIM3*shiftidx[iidx]; |
152 | shX = shiftvec[i_shift_offset+XX0]; |
153 | shY = shiftvec[i_shift_offset+YY1]; |
154 | shZ = shiftvec[i_shift_offset+ZZ2]; |
155 | |
156 | /* Load limits for loop over neighbors */ |
157 | j_index_start = jindex[iidx]; |
158 | j_index_end = jindex[iidx+1]; |
159 | |
160 | /* Get outer coordinate index */ |
161 | inr = iinr[iidx]; |
162 | i_coord_offset = DIM3*inr; |
163 | |
164 | /* Load i particle coords and add shift vector */ |
165 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
166 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
167 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
168 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
169 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
170 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
171 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
172 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
173 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
174 | |
175 | fix0 = 0.0; |
176 | fiy0 = 0.0; |
177 | fiz0 = 0.0; |
178 | fix1 = 0.0; |
179 | fiy1 = 0.0; |
180 | fiz1 = 0.0; |
181 | fix2 = 0.0; |
182 | fiy2 = 0.0; |
183 | fiz2 = 0.0; |
184 | |
185 | /* Reset potential sums */ |
186 | velecsum = 0.0; |
187 | vvdwsum = 0.0; |
188 | |
189 | /* Start inner kernel loop */ |
190 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
191 | { |
192 | /* Get j neighbor index, and coordinate index */ |
193 | jnr = jjnr[jidx]; |
194 | j_coord_offset = DIM3*jnr; |
195 | |
196 | /* load j atom coordinates */ |
197 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
198 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
199 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
200 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
201 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
202 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
203 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
204 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
205 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
206 | |
207 | /* Calculate displacement vector */ |
208 | dx00 = ix0 - jx0; |
209 | dy00 = iy0 - jy0; |
210 | dz00 = iz0 - jz0; |
211 | dx01 = ix0 - jx1; |
212 | dy01 = iy0 - jy1; |
213 | dz01 = iz0 - jz1; |
214 | dx02 = ix0 - jx2; |
215 | dy02 = iy0 - jy2; |
216 | dz02 = iz0 - jz2; |
217 | dx10 = ix1 - jx0; |
218 | dy10 = iy1 - jy0; |
219 | dz10 = iz1 - jz0; |
220 | dx11 = ix1 - jx1; |
221 | dy11 = iy1 - jy1; |
222 | dz11 = iz1 - jz1; |
223 | dx12 = ix1 - jx2; |
224 | dy12 = iy1 - jy2; |
225 | dz12 = iz1 - jz2; |
226 | dx20 = ix2 - jx0; |
227 | dy20 = iy2 - jy0; |
228 | dz20 = iz2 - jz0; |
229 | dx21 = ix2 - jx1; |
230 | dy21 = iy2 - jy1; |
231 | dz21 = iz2 - jz1; |
232 | dx22 = ix2 - jx2; |
233 | dy22 = iy2 - jy2; |
234 | dz22 = iz2 - jz2; |
235 | |
236 | /* Calculate squared distance and things based on it */ |
237 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
238 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
239 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
240 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
241 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
242 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
243 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
244 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
245 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
246 | |
247 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
248 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
249 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
250 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
251 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
252 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
253 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
254 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
255 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
256 | |
257 | rinvsq00 = rinv00*rinv00; |
258 | rinvsq01 = rinv01*rinv01; |
259 | rinvsq02 = rinv02*rinv02; |
260 | rinvsq10 = rinv10*rinv10; |
261 | rinvsq11 = rinv11*rinv11; |
262 | rinvsq12 = rinv12*rinv12; |
263 | rinvsq20 = rinv20*rinv20; |
264 | rinvsq21 = rinv21*rinv21; |
265 | rinvsq22 = rinv22*rinv22; |
266 | |
267 | /************************** |
268 | * CALCULATE INTERACTIONS * |
269 | **************************/ |
270 | |
271 | r00 = rsq00*rinv00; |
272 | |
273 | /* REACTION-FIELD ELECTROSTATICS */ |
274 | velec = qq00*(rinv00+krf*rsq00-crf); |
275 | felec = qq00*(rinv00*rinvsq00-krf2); |
276 | |
277 | /* BUCKINGHAM DISPERSION/REPULSION */ |
278 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
279 | vvdw6 = c6_00*rinvsix; |
280 | br = cexp2_00*r00; |
281 | vvdwexp = cexp1_00*exp(-br); |
282 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
283 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
284 | |
285 | /* Update potential sums from outer loop */ |
286 | velecsum += velec; |
287 | vvdwsum += vvdw; |
288 | |
289 | fscal = felec+fvdw; |
290 | |
291 | /* Calculate temporary vectorial force */ |
292 | tx = fscal*dx00; |
293 | ty = fscal*dy00; |
294 | tz = fscal*dz00; |
295 | |
296 | /* Update vectorial force */ |
297 | fix0 += tx; |
298 | fiy0 += ty; |
299 | fiz0 += tz; |
300 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
301 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
302 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
303 | |
304 | /************************** |
305 | * CALCULATE INTERACTIONS * |
306 | **************************/ |
307 | |
308 | /* REACTION-FIELD ELECTROSTATICS */ |
309 | velec = qq01*(rinv01+krf*rsq01-crf); |
310 | felec = qq01*(rinv01*rinvsq01-krf2); |
311 | |
312 | /* Update potential sums from outer loop */ |
313 | velecsum += velec; |
314 | |
315 | fscal = felec; |
316 | |
317 | /* Calculate temporary vectorial force */ |
318 | tx = fscal*dx01; |
319 | ty = fscal*dy01; |
320 | tz = fscal*dz01; |
321 | |
322 | /* Update vectorial force */ |
323 | fix0 += tx; |
324 | fiy0 += ty; |
325 | fiz0 += tz; |
326 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
327 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
328 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
329 | |
330 | /************************** |
331 | * CALCULATE INTERACTIONS * |
332 | **************************/ |
333 | |
334 | /* REACTION-FIELD ELECTROSTATICS */ |
335 | velec = qq02*(rinv02+krf*rsq02-crf); |
336 | felec = qq02*(rinv02*rinvsq02-krf2); |
337 | |
338 | /* Update potential sums from outer loop */ |
339 | velecsum += velec; |
340 | |
341 | fscal = felec; |
342 | |
343 | /* Calculate temporary vectorial force */ |
344 | tx = fscal*dx02; |
345 | ty = fscal*dy02; |
346 | tz = fscal*dz02; |
347 | |
348 | /* Update vectorial force */ |
349 | fix0 += tx; |
350 | fiy0 += ty; |
351 | fiz0 += tz; |
352 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
353 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
354 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
355 | |
356 | /************************** |
357 | * CALCULATE INTERACTIONS * |
358 | **************************/ |
359 | |
360 | /* REACTION-FIELD ELECTROSTATICS */ |
361 | velec = qq10*(rinv10+krf*rsq10-crf); |
362 | felec = qq10*(rinv10*rinvsq10-krf2); |
363 | |
364 | /* Update potential sums from outer loop */ |
365 | velecsum += velec; |
366 | |
367 | fscal = felec; |
368 | |
369 | /* Calculate temporary vectorial force */ |
370 | tx = fscal*dx10; |
371 | ty = fscal*dy10; |
372 | tz = fscal*dz10; |
373 | |
374 | /* Update vectorial force */ |
375 | fix1 += tx; |
376 | fiy1 += ty; |
377 | fiz1 += tz; |
378 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
379 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
380 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
381 | |
382 | /************************** |
383 | * CALCULATE INTERACTIONS * |
384 | **************************/ |
385 | |
386 | /* REACTION-FIELD ELECTROSTATICS */ |
387 | velec = qq11*(rinv11+krf*rsq11-crf); |
388 | felec = qq11*(rinv11*rinvsq11-krf2); |
389 | |
390 | /* Update potential sums from outer loop */ |
391 | velecsum += velec; |
392 | |
393 | fscal = felec; |
394 | |
395 | /* Calculate temporary vectorial force */ |
396 | tx = fscal*dx11; |
397 | ty = fscal*dy11; |
398 | tz = fscal*dz11; |
399 | |
400 | /* Update vectorial force */ |
401 | fix1 += tx; |
402 | fiy1 += ty; |
403 | fiz1 += tz; |
404 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
405 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
406 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
407 | |
408 | /************************** |
409 | * CALCULATE INTERACTIONS * |
410 | **************************/ |
411 | |
412 | /* REACTION-FIELD ELECTROSTATICS */ |
413 | velec = qq12*(rinv12+krf*rsq12-crf); |
414 | felec = qq12*(rinv12*rinvsq12-krf2); |
415 | |
416 | /* Update potential sums from outer loop */ |
417 | velecsum += velec; |
418 | |
419 | fscal = felec; |
420 | |
421 | /* Calculate temporary vectorial force */ |
422 | tx = fscal*dx12; |
423 | ty = fscal*dy12; |
424 | tz = fscal*dz12; |
425 | |
426 | /* Update vectorial force */ |
427 | fix1 += tx; |
428 | fiy1 += ty; |
429 | fiz1 += tz; |
430 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
431 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
432 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
433 | |
434 | /************************** |
435 | * CALCULATE INTERACTIONS * |
436 | **************************/ |
437 | |
438 | /* REACTION-FIELD ELECTROSTATICS */ |
439 | velec = qq20*(rinv20+krf*rsq20-crf); |
440 | felec = qq20*(rinv20*rinvsq20-krf2); |
441 | |
442 | /* Update potential sums from outer loop */ |
443 | velecsum += velec; |
444 | |
445 | fscal = felec; |
446 | |
447 | /* Calculate temporary vectorial force */ |
448 | tx = fscal*dx20; |
449 | ty = fscal*dy20; |
450 | tz = fscal*dz20; |
451 | |
452 | /* Update vectorial force */ |
453 | fix2 += tx; |
454 | fiy2 += ty; |
455 | fiz2 += tz; |
456 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
457 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
458 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
459 | |
460 | /************************** |
461 | * CALCULATE INTERACTIONS * |
462 | **************************/ |
463 | |
464 | /* REACTION-FIELD ELECTROSTATICS */ |
465 | velec = qq21*(rinv21+krf*rsq21-crf); |
466 | felec = qq21*(rinv21*rinvsq21-krf2); |
467 | |
468 | /* Update potential sums from outer loop */ |
469 | velecsum += velec; |
470 | |
471 | fscal = felec; |
472 | |
473 | /* Calculate temporary vectorial force */ |
474 | tx = fscal*dx21; |
475 | ty = fscal*dy21; |
476 | tz = fscal*dz21; |
477 | |
478 | /* Update vectorial force */ |
479 | fix2 += tx; |
480 | fiy2 += ty; |
481 | fiz2 += tz; |
482 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
483 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
484 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
485 | |
486 | /************************** |
487 | * CALCULATE INTERACTIONS * |
488 | **************************/ |
489 | |
490 | /* REACTION-FIELD ELECTROSTATICS */ |
491 | velec = qq22*(rinv22+krf*rsq22-crf); |
492 | felec = qq22*(rinv22*rinvsq22-krf2); |
493 | |
494 | /* Update potential sums from outer loop */ |
495 | velecsum += velec; |
496 | |
497 | fscal = felec; |
498 | |
499 | /* Calculate temporary vectorial force */ |
500 | tx = fscal*dx22; |
501 | ty = fscal*dy22; |
502 | tz = fscal*dz22; |
503 | |
504 | /* Update vectorial force */ |
505 | fix2 += tx; |
506 | fiy2 += ty; |
507 | fiz2 += tz; |
508 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
509 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
510 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
511 | |
512 | /* Inner loop uses 318 flops */ |
513 | } |
514 | /* End of innermost loop */ |
515 | |
516 | tx = ty = tz = 0; |
517 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
518 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
519 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
520 | tx += fix0; |
521 | ty += fiy0; |
522 | tz += fiz0; |
523 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
524 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
525 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
526 | tx += fix1; |
527 | ty += fiy1; |
528 | tz += fiz1; |
529 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
530 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
531 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
532 | tx += fix2; |
533 | ty += fiy2; |
534 | tz += fiz2; |
535 | fshift[i_shift_offset+XX0] += tx; |
536 | fshift[i_shift_offset+YY1] += ty; |
537 | fshift[i_shift_offset+ZZ2] += tz; |
538 | |
539 | ggid = gid[iidx]; |
540 | /* Update potential energies */ |
541 | kernel_data->energygrp_elec[ggid] += velecsum; |
542 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
543 | |
544 | /* Increment number of inner iterations */ |
545 | inneriter += j_index_end - j_index_start; |
546 | |
547 | /* Outer loop uses 32 flops */ |
548 | } |
549 | |
550 | /* Increment number of outer iterations */ |
551 | outeriter += nri; |
552 | |
553 | /* Update outer/inner flops */ |
554 | |
555 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*318)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*318; |
556 | } |
557 | /* |
558 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwBham_GeomW3W3_F_c |
559 | * Electrostatics interaction: ReactionField |
560 | * VdW interaction: Buckingham |
561 | * Geometry: Water3-Water3 |
562 | * Calculate force/pot: Force |
563 | */ |
564 | void |
565 | nb_kernel_ElecRF_VdwBham_GeomW3W3_F_c |
566 | (t_nblist * gmx_restrict__restrict nlist, |
567 | rvec * gmx_restrict__restrict xx, |
568 | rvec * gmx_restrict__restrict ff, |
569 | t_forcerec * gmx_restrict__restrict fr, |
570 | t_mdatoms * gmx_restrict__restrict mdatoms, |
571 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
572 | t_nrnb * gmx_restrict__restrict nrnb) |
573 | { |
574 | int i_shift_offset,i_coord_offset,j_coord_offset; |
575 | int j_index_start,j_index_end; |
576 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
577 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
578 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
579 | real *shiftvec,*fshift,*x,*f; |
580 | int vdwioffset0; |
581 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
582 | int vdwioffset1; |
583 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
584 | int vdwioffset2; |
585 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
586 | int vdwjidx0; |
587 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
588 | int vdwjidx1; |
589 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
590 | int vdwjidx2; |
591 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
592 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
593 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
594 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
595 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
596 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
597 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
598 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
599 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
600 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
601 | real velec,felec,velecsum,facel,crf,krf,krf2; |
602 | real *charge; |
603 | int nvdwtype; |
604 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
605 | int *vdwtype; |
606 | real *vdwparam; |
607 | |
608 | x = xx[0]; |
609 | f = ff[0]; |
610 | |
611 | nri = nlist->nri; |
612 | iinr = nlist->iinr; |
613 | jindex = nlist->jindex; |
614 | jjnr = nlist->jjnr; |
615 | shiftidx = nlist->shift; |
616 | gid = nlist->gid; |
617 | shiftvec = fr->shift_vec[0]; |
618 | fshift = fr->fshift[0]; |
619 | facel = fr->epsfac; |
620 | charge = mdatoms->chargeA; |
621 | krf = fr->ic->k_rf; |
622 | krf2 = krf*2.0; |
623 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
624 | nvdwtype = fr->ntype; |
625 | vdwparam = fr->nbfp; |
626 | vdwtype = mdatoms->typeA; |
627 | |
628 | /* Setup water-specific parameters */ |
629 | inr = nlist->iinr[0]; |
630 | iq0 = facel*charge[inr+0]; |
631 | iq1 = facel*charge[inr+1]; |
632 | iq2 = facel*charge[inr+2]; |
633 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
634 | |
635 | jq0 = charge[inr+0]; |
636 | jq1 = charge[inr+1]; |
637 | jq2 = charge[inr+2]; |
638 | vdwjidx0 = 3*vdwtype[inr+0]; |
639 | qq00 = iq0*jq0; |
640 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
641 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
642 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
643 | qq01 = iq0*jq1; |
644 | qq02 = iq0*jq2; |
645 | qq10 = iq1*jq0; |
646 | qq11 = iq1*jq1; |
647 | qq12 = iq1*jq2; |
648 | qq20 = iq2*jq0; |
649 | qq21 = iq2*jq1; |
650 | qq22 = iq2*jq2; |
651 | |
652 | outeriter = 0; |
653 | inneriter = 0; |
654 | |
655 | /* Start outer loop over neighborlists */ |
656 | for(iidx=0; iidx<nri; iidx++) |
657 | { |
658 | /* Load shift vector for this list */ |
659 | i_shift_offset = DIM3*shiftidx[iidx]; |
660 | shX = shiftvec[i_shift_offset+XX0]; |
661 | shY = shiftvec[i_shift_offset+YY1]; |
662 | shZ = shiftvec[i_shift_offset+ZZ2]; |
663 | |
664 | /* Load limits for loop over neighbors */ |
665 | j_index_start = jindex[iidx]; |
666 | j_index_end = jindex[iidx+1]; |
667 | |
668 | /* Get outer coordinate index */ |
669 | inr = iinr[iidx]; |
670 | i_coord_offset = DIM3*inr; |
671 | |
672 | /* Load i particle coords and add shift vector */ |
673 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
674 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
675 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
676 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
677 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
678 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
679 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
680 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
681 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
682 | |
683 | fix0 = 0.0; |
684 | fiy0 = 0.0; |
685 | fiz0 = 0.0; |
686 | fix1 = 0.0; |
687 | fiy1 = 0.0; |
688 | fiz1 = 0.0; |
689 | fix2 = 0.0; |
690 | fiy2 = 0.0; |
691 | fiz2 = 0.0; |
692 | |
693 | /* Start inner kernel loop */ |
694 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
695 | { |
696 | /* Get j neighbor index, and coordinate index */ |
697 | jnr = jjnr[jidx]; |
698 | j_coord_offset = DIM3*jnr; |
699 | |
700 | /* load j atom coordinates */ |
701 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
702 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
703 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
704 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
705 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
706 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
707 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
708 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
709 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
710 | |
711 | /* Calculate displacement vector */ |
712 | dx00 = ix0 - jx0; |
713 | dy00 = iy0 - jy0; |
714 | dz00 = iz0 - jz0; |
715 | dx01 = ix0 - jx1; |
716 | dy01 = iy0 - jy1; |
717 | dz01 = iz0 - jz1; |
718 | dx02 = ix0 - jx2; |
719 | dy02 = iy0 - jy2; |
720 | dz02 = iz0 - jz2; |
721 | dx10 = ix1 - jx0; |
722 | dy10 = iy1 - jy0; |
723 | dz10 = iz1 - jz0; |
724 | dx11 = ix1 - jx1; |
725 | dy11 = iy1 - jy1; |
726 | dz11 = iz1 - jz1; |
727 | dx12 = ix1 - jx2; |
728 | dy12 = iy1 - jy2; |
729 | dz12 = iz1 - jz2; |
730 | dx20 = ix2 - jx0; |
731 | dy20 = iy2 - jy0; |
732 | dz20 = iz2 - jz0; |
733 | dx21 = ix2 - jx1; |
734 | dy21 = iy2 - jy1; |
735 | dz21 = iz2 - jz1; |
736 | dx22 = ix2 - jx2; |
737 | dy22 = iy2 - jy2; |
738 | dz22 = iz2 - jz2; |
739 | |
740 | /* Calculate squared distance and things based on it */ |
741 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
742 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
743 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
744 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
745 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
746 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
747 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
748 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
749 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
750 | |
751 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
752 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
753 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
754 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
755 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
756 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
757 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
758 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
759 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
760 | |
761 | rinvsq00 = rinv00*rinv00; |
762 | rinvsq01 = rinv01*rinv01; |
763 | rinvsq02 = rinv02*rinv02; |
764 | rinvsq10 = rinv10*rinv10; |
765 | rinvsq11 = rinv11*rinv11; |
766 | rinvsq12 = rinv12*rinv12; |
767 | rinvsq20 = rinv20*rinv20; |
768 | rinvsq21 = rinv21*rinv21; |
769 | rinvsq22 = rinv22*rinv22; |
770 | |
771 | /************************** |
772 | * CALCULATE INTERACTIONS * |
773 | **************************/ |
774 | |
775 | r00 = rsq00*rinv00; |
776 | |
777 | /* REACTION-FIELD ELECTROSTATICS */ |
778 | felec = qq00*(rinv00*rinvsq00-krf2); |
779 | |
780 | /* BUCKINGHAM DISPERSION/REPULSION */ |
781 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
782 | vvdw6 = c6_00*rinvsix; |
783 | br = cexp2_00*r00; |
784 | vvdwexp = cexp1_00*exp(-br); |
785 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
786 | |
787 | fscal = felec+fvdw; |
788 | |
789 | /* Calculate temporary vectorial force */ |
790 | tx = fscal*dx00; |
791 | ty = fscal*dy00; |
792 | tz = fscal*dz00; |
793 | |
794 | /* Update vectorial force */ |
795 | fix0 += tx; |
796 | fiy0 += ty; |
797 | fiz0 += tz; |
798 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
799 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
800 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
801 | |
802 | /************************** |
803 | * CALCULATE INTERACTIONS * |
804 | **************************/ |
805 | |
806 | /* REACTION-FIELD ELECTROSTATICS */ |
807 | felec = qq01*(rinv01*rinvsq01-krf2); |
808 | |
809 | fscal = felec; |
810 | |
811 | /* Calculate temporary vectorial force */ |
812 | tx = fscal*dx01; |
813 | ty = fscal*dy01; |
814 | tz = fscal*dz01; |
815 | |
816 | /* Update vectorial force */ |
817 | fix0 += tx; |
818 | fiy0 += ty; |
819 | fiz0 += tz; |
820 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
821 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
822 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
823 | |
824 | /************************** |
825 | * CALCULATE INTERACTIONS * |
826 | **************************/ |
827 | |
828 | /* REACTION-FIELD ELECTROSTATICS */ |
829 | felec = qq02*(rinv02*rinvsq02-krf2); |
830 | |
831 | fscal = felec; |
832 | |
833 | /* Calculate temporary vectorial force */ |
834 | tx = fscal*dx02; |
835 | ty = fscal*dy02; |
836 | tz = fscal*dz02; |
837 | |
838 | /* Update vectorial force */ |
839 | fix0 += tx; |
840 | fiy0 += ty; |
841 | fiz0 += tz; |
842 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
843 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
844 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
845 | |
846 | /************************** |
847 | * CALCULATE INTERACTIONS * |
848 | **************************/ |
849 | |
850 | /* REACTION-FIELD ELECTROSTATICS */ |
851 | felec = qq10*(rinv10*rinvsq10-krf2); |
852 | |
853 | fscal = felec; |
854 | |
855 | /* Calculate temporary vectorial force */ |
856 | tx = fscal*dx10; |
857 | ty = fscal*dy10; |
858 | tz = fscal*dz10; |
859 | |
860 | /* Update vectorial force */ |
861 | fix1 += tx; |
862 | fiy1 += ty; |
863 | fiz1 += tz; |
864 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
865 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
866 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
867 | |
868 | /************************** |
869 | * CALCULATE INTERACTIONS * |
870 | **************************/ |
871 | |
872 | /* REACTION-FIELD ELECTROSTATICS */ |
873 | felec = qq11*(rinv11*rinvsq11-krf2); |
874 | |
875 | fscal = felec; |
876 | |
877 | /* Calculate temporary vectorial force */ |
878 | tx = fscal*dx11; |
879 | ty = fscal*dy11; |
880 | tz = fscal*dz11; |
881 | |
882 | /* Update vectorial force */ |
883 | fix1 += tx; |
884 | fiy1 += ty; |
885 | fiz1 += tz; |
886 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
887 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
888 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
889 | |
890 | /************************** |
891 | * CALCULATE INTERACTIONS * |
892 | **************************/ |
893 | |
894 | /* REACTION-FIELD ELECTROSTATICS */ |
895 | felec = qq12*(rinv12*rinvsq12-krf2); |
896 | |
897 | fscal = felec; |
898 | |
899 | /* Calculate temporary vectorial force */ |
900 | tx = fscal*dx12; |
901 | ty = fscal*dy12; |
902 | tz = fscal*dz12; |
903 | |
904 | /* Update vectorial force */ |
905 | fix1 += tx; |
906 | fiy1 += ty; |
907 | fiz1 += tz; |
908 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
909 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
910 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
911 | |
912 | /************************** |
913 | * CALCULATE INTERACTIONS * |
914 | **************************/ |
915 | |
916 | /* REACTION-FIELD ELECTROSTATICS */ |
917 | felec = qq20*(rinv20*rinvsq20-krf2); |
918 | |
919 | fscal = felec; |
920 | |
921 | /* Calculate temporary vectorial force */ |
922 | tx = fscal*dx20; |
923 | ty = fscal*dy20; |
924 | tz = fscal*dz20; |
925 | |
926 | /* Update vectorial force */ |
927 | fix2 += tx; |
928 | fiy2 += ty; |
929 | fiz2 += tz; |
930 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
931 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
932 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
933 | |
934 | /************************** |
935 | * CALCULATE INTERACTIONS * |
936 | **************************/ |
937 | |
938 | /* REACTION-FIELD ELECTROSTATICS */ |
939 | felec = qq21*(rinv21*rinvsq21-krf2); |
940 | |
941 | fscal = felec; |
942 | |
943 | /* Calculate temporary vectorial force */ |
944 | tx = fscal*dx21; |
945 | ty = fscal*dy21; |
946 | tz = fscal*dz21; |
947 | |
948 | /* Update vectorial force */ |
949 | fix2 += tx; |
950 | fiy2 += ty; |
951 | fiz2 += tz; |
952 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
953 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
954 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
955 | |
956 | /************************** |
957 | * CALCULATE INTERACTIONS * |
958 | **************************/ |
959 | |
960 | /* REACTION-FIELD ELECTROSTATICS */ |
961 | felec = qq22*(rinv22*rinvsq22-krf2); |
962 | |
963 | fscal = felec; |
964 | |
965 | /* Calculate temporary vectorial force */ |
966 | tx = fscal*dx22; |
967 | ty = fscal*dy22; |
968 | tz = fscal*dz22; |
969 | |
970 | /* Update vectorial force */ |
971 | fix2 += tx; |
972 | fiy2 += ty; |
973 | fiz2 += tz; |
974 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
975 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
976 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
977 | |
978 | /* Inner loop uses 270 flops */ |
979 | } |
980 | /* End of innermost loop */ |
981 | |
982 | tx = ty = tz = 0; |
983 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
984 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
985 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
986 | tx += fix0; |
987 | ty += fiy0; |
988 | tz += fiz0; |
989 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
990 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
991 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
992 | tx += fix1; |
993 | ty += fiy1; |
994 | tz += fiz1; |
995 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
996 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
997 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
998 | tx += fix2; |
999 | ty += fiy2; |
1000 | tz += fiz2; |
1001 | fshift[i_shift_offset+XX0] += tx; |
1002 | fshift[i_shift_offset+YY1] += ty; |
1003 | fshift[i_shift_offset+ZZ2] += tz; |
1004 | |
1005 | /* Increment number of inner iterations */ |
1006 | inneriter += j_index_end - j_index_start; |
1007 | |
1008 | /* Outer loop uses 30 flops */ |
1009 | } |
1010 | |
1011 | /* Increment number of outer iterations */ |
1012 | outeriter += nri; |
1013 | |
1014 | /* Update outer/inner flops */ |
1015 | |
1016 | 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; |
1017 | } |