File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_c.c |
Location: | line 644, column 5 |
Description: | Value stored to 'gid' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
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 | * |
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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_ElecCoul_VdwCSTab_GeomW3W3_VF_c |
51 | * Electrostatics interaction: Coulomb |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCoul_VdwCSTab_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 | int vfitab; |
100 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
101 | real *vftab; |
102 | |
103 | x = xx[0]; |
104 | f = ff[0]; |
105 | |
106 | nri = nlist->nri; |
107 | iinr = nlist->iinr; |
108 | jindex = nlist->jindex; |
109 | jjnr = nlist->jjnr; |
110 | shiftidx = nlist->shift; |
111 | gid = nlist->gid; |
112 | shiftvec = fr->shift_vec[0]; |
113 | fshift = fr->fshift[0]; |
114 | facel = fr->epsfac; |
115 | charge = mdatoms->chargeA; |
116 | nvdwtype = fr->ntype; |
117 | vdwparam = fr->nbfp; |
118 | vdwtype = mdatoms->typeA; |
119 | |
120 | vftab = kernel_data->table_vdw->data; |
121 | vftabscale = kernel_data->table_vdw->scale; |
122 | |
123 | /* Setup water-specific parameters */ |
124 | inr = nlist->iinr[0]; |
125 | iq0 = facel*charge[inr+0]; |
126 | iq1 = facel*charge[inr+1]; |
127 | iq2 = facel*charge[inr+2]; |
128 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
129 | |
130 | jq0 = charge[inr+0]; |
131 | jq1 = charge[inr+1]; |
132 | jq2 = charge[inr+2]; |
133 | vdwjidx0 = 2*vdwtype[inr+0]; |
134 | qq00 = iq0*jq0; |
135 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
136 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
137 | qq01 = iq0*jq1; |
138 | qq02 = iq0*jq2; |
139 | qq10 = iq1*jq0; |
140 | qq11 = iq1*jq1; |
141 | qq12 = iq1*jq2; |
142 | qq20 = iq2*jq0; |
143 | qq21 = iq2*jq1; |
144 | qq22 = iq2*jq2; |
145 | |
146 | outeriter = 0; |
147 | inneriter = 0; |
148 | |
149 | /* Start outer loop over neighborlists */ |
150 | for(iidx=0; iidx<nri; iidx++) |
151 | { |
152 | /* Load shift vector for this list */ |
153 | i_shift_offset = DIM3*shiftidx[iidx]; |
154 | shX = shiftvec[i_shift_offset+XX0]; |
155 | shY = shiftvec[i_shift_offset+YY1]; |
156 | shZ = shiftvec[i_shift_offset+ZZ2]; |
157 | |
158 | /* Load limits for loop over neighbors */ |
159 | j_index_start = jindex[iidx]; |
160 | j_index_end = jindex[iidx+1]; |
161 | |
162 | /* Get outer coordinate index */ |
163 | inr = iinr[iidx]; |
164 | i_coord_offset = DIM3*inr; |
165 | |
166 | /* Load i particle coords and add shift vector */ |
167 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
168 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
169 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
170 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
171 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
172 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
173 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
174 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
175 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
176 | |
177 | fix0 = 0.0; |
178 | fiy0 = 0.0; |
179 | fiz0 = 0.0; |
180 | fix1 = 0.0; |
181 | fiy1 = 0.0; |
182 | fiz1 = 0.0; |
183 | fix2 = 0.0; |
184 | fiy2 = 0.0; |
185 | fiz2 = 0.0; |
186 | |
187 | /* Reset potential sums */ |
188 | velecsum = 0.0; |
189 | vvdwsum = 0.0; |
190 | |
191 | /* Start inner kernel loop */ |
192 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
193 | { |
194 | /* Get j neighbor index, and coordinate index */ |
195 | jnr = jjnr[jidx]; |
196 | j_coord_offset = DIM3*jnr; |
197 | |
198 | /* load j atom coordinates */ |
199 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
200 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
201 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
202 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
203 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
204 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
205 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
206 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
207 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
208 | |
209 | /* Calculate displacement vector */ |
210 | dx00 = ix0 - jx0; |
211 | dy00 = iy0 - jy0; |
212 | dz00 = iz0 - jz0; |
213 | dx01 = ix0 - jx1; |
214 | dy01 = iy0 - jy1; |
215 | dz01 = iz0 - jz1; |
216 | dx02 = ix0 - jx2; |
217 | dy02 = iy0 - jy2; |
218 | dz02 = iz0 - jz2; |
219 | dx10 = ix1 - jx0; |
220 | dy10 = iy1 - jy0; |
221 | dz10 = iz1 - jz0; |
222 | dx11 = ix1 - jx1; |
223 | dy11 = iy1 - jy1; |
224 | dz11 = iz1 - jz1; |
225 | dx12 = ix1 - jx2; |
226 | dy12 = iy1 - jy2; |
227 | dz12 = iz1 - jz2; |
228 | dx20 = ix2 - jx0; |
229 | dy20 = iy2 - jy0; |
230 | dz20 = iz2 - jz0; |
231 | dx21 = ix2 - jx1; |
232 | dy21 = iy2 - jy1; |
233 | dz21 = iz2 - jz1; |
234 | dx22 = ix2 - jx2; |
235 | dy22 = iy2 - jy2; |
236 | dz22 = iz2 - jz2; |
237 | |
238 | /* Calculate squared distance and things based on it */ |
239 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
240 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
241 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
242 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
243 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
244 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
245 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
246 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
247 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
248 | |
249 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
250 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
251 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
252 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
253 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
254 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
255 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
256 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
257 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
258 | |
259 | rinvsq00 = rinv00*rinv00; |
260 | rinvsq01 = rinv01*rinv01; |
261 | rinvsq02 = rinv02*rinv02; |
262 | rinvsq10 = rinv10*rinv10; |
263 | rinvsq11 = rinv11*rinv11; |
264 | rinvsq12 = rinv12*rinv12; |
265 | rinvsq20 = rinv20*rinv20; |
266 | rinvsq21 = rinv21*rinv21; |
267 | rinvsq22 = rinv22*rinv22; |
268 | |
269 | /************************** |
270 | * CALCULATE INTERACTIONS * |
271 | **************************/ |
272 | |
273 | r00 = rsq00*rinv00; |
274 | |
275 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
276 | rt = r00*vftabscale; |
277 | vfitab = rt; |
278 | vfeps = rt-vfitab; |
279 | vfitab = 2*4*vfitab; |
280 | |
281 | /* COULOMB ELECTROSTATICS */ |
282 | velec = qq00*rinv00; |
283 | felec = velec*rinvsq00; |
284 | |
285 | /* CUBIC SPLINE TABLE DISPERSION */ |
286 | vfitab += 0; |
287 | Y = vftab[vfitab]; |
288 | F = vftab[vfitab+1]; |
289 | Geps = vfeps*vftab[vfitab+2]; |
290 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
291 | Fp = F+Geps+Heps2; |
292 | VV = Y+vfeps*Fp; |
293 | vvdw6 = c6_00*VV; |
294 | FF = Fp+Geps+2.0*Heps2; |
295 | fvdw6 = c6_00*FF; |
296 | |
297 | /* CUBIC SPLINE TABLE REPULSION */ |
298 | Y = vftab[vfitab+4]; |
299 | F = vftab[vfitab+5]; |
300 | Geps = vfeps*vftab[vfitab+6]; |
301 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
302 | Fp = F+Geps+Heps2; |
303 | VV = Y+vfeps*Fp; |
304 | vvdw12 = c12_00*VV; |
305 | FF = Fp+Geps+2.0*Heps2; |
306 | fvdw12 = c12_00*FF; |
307 | vvdw = vvdw12+vvdw6; |
308 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
309 | |
310 | /* Update potential sums from outer loop */ |
311 | velecsum += velec; |
312 | vvdwsum += vvdw; |
313 | |
314 | fscal = felec+fvdw; |
315 | |
316 | /* Calculate temporary vectorial force */ |
317 | tx = fscal*dx00; |
318 | ty = fscal*dy00; |
319 | tz = fscal*dz00; |
320 | |
321 | /* Update vectorial force */ |
322 | fix0 += tx; |
323 | fiy0 += ty; |
324 | fiz0 += tz; |
325 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
326 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
327 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
328 | |
329 | /************************** |
330 | * CALCULATE INTERACTIONS * |
331 | **************************/ |
332 | |
333 | /* COULOMB ELECTROSTATICS */ |
334 | velec = qq01*rinv01; |
335 | felec = velec*rinvsq01; |
336 | |
337 | /* Update potential sums from outer loop */ |
338 | velecsum += velec; |
339 | |
340 | fscal = felec; |
341 | |
342 | /* Calculate temporary vectorial force */ |
343 | tx = fscal*dx01; |
344 | ty = fscal*dy01; |
345 | tz = fscal*dz01; |
346 | |
347 | /* Update vectorial force */ |
348 | fix0 += tx; |
349 | fiy0 += ty; |
350 | fiz0 += tz; |
351 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
352 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
353 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
354 | |
355 | /************************** |
356 | * CALCULATE INTERACTIONS * |
357 | **************************/ |
358 | |
359 | /* COULOMB ELECTROSTATICS */ |
360 | velec = qq02*rinv02; |
361 | felec = velec*rinvsq02; |
362 | |
363 | /* Update potential sums from outer loop */ |
364 | velecsum += velec; |
365 | |
366 | fscal = felec; |
367 | |
368 | /* Calculate temporary vectorial force */ |
369 | tx = fscal*dx02; |
370 | ty = fscal*dy02; |
371 | tz = fscal*dz02; |
372 | |
373 | /* Update vectorial force */ |
374 | fix0 += tx; |
375 | fiy0 += ty; |
376 | fiz0 += tz; |
377 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
378 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
379 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
380 | |
381 | /************************** |
382 | * CALCULATE INTERACTIONS * |
383 | **************************/ |
384 | |
385 | /* COULOMB ELECTROSTATICS */ |
386 | velec = qq10*rinv10; |
387 | felec = velec*rinvsq10; |
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 | * CALCULATE INTERACTIONS * |
409 | **************************/ |
410 | |
411 | /* COULOMB ELECTROSTATICS */ |
412 | velec = qq11*rinv11; |
413 | felec = velec*rinvsq11; |
414 | |
415 | /* Update potential sums from outer loop */ |
416 | velecsum += velec; |
417 | |
418 | fscal = felec; |
419 | |
420 | /* Calculate temporary vectorial force */ |
421 | tx = fscal*dx11; |
422 | ty = fscal*dy11; |
423 | tz = fscal*dz11; |
424 | |
425 | /* Update vectorial force */ |
426 | fix1 += tx; |
427 | fiy1 += ty; |
428 | fiz1 += tz; |
429 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
430 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
431 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
432 | |
433 | /************************** |
434 | * CALCULATE INTERACTIONS * |
435 | **************************/ |
436 | |
437 | /* COULOMB ELECTROSTATICS */ |
438 | velec = qq12*rinv12; |
439 | felec = velec*rinvsq12; |
440 | |
441 | /* Update potential sums from outer loop */ |
442 | velecsum += velec; |
443 | |
444 | fscal = felec; |
445 | |
446 | /* Calculate temporary vectorial force */ |
447 | tx = fscal*dx12; |
448 | ty = fscal*dy12; |
449 | tz = fscal*dz12; |
450 | |
451 | /* Update vectorial force */ |
452 | fix1 += tx; |
453 | fiy1 += ty; |
454 | fiz1 += tz; |
455 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
456 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
457 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
458 | |
459 | /************************** |
460 | * CALCULATE INTERACTIONS * |
461 | **************************/ |
462 | |
463 | /* COULOMB ELECTROSTATICS */ |
464 | velec = qq20*rinv20; |
465 | felec = velec*rinvsq20; |
466 | |
467 | /* Update potential sums from outer loop */ |
468 | velecsum += velec; |
469 | |
470 | fscal = felec; |
471 | |
472 | /* Calculate temporary vectorial force */ |
473 | tx = fscal*dx20; |
474 | ty = fscal*dy20; |
475 | tz = fscal*dz20; |
476 | |
477 | /* Update vectorial force */ |
478 | fix2 += tx; |
479 | fiy2 += ty; |
480 | fiz2 += tz; |
481 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
482 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
483 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
484 | |
485 | /************************** |
486 | * CALCULATE INTERACTIONS * |
487 | **************************/ |
488 | |
489 | /* COULOMB ELECTROSTATICS */ |
490 | velec = qq21*rinv21; |
491 | felec = velec*rinvsq21; |
492 | |
493 | /* Update potential sums from outer loop */ |
494 | velecsum += velec; |
495 | |
496 | fscal = felec; |
497 | |
498 | /* Calculate temporary vectorial force */ |
499 | tx = fscal*dx21; |
500 | ty = fscal*dy21; |
501 | tz = fscal*dz21; |
502 | |
503 | /* Update vectorial force */ |
504 | fix2 += tx; |
505 | fiy2 += ty; |
506 | fiz2 += tz; |
507 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
508 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
509 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
510 | |
511 | /************************** |
512 | * CALCULATE INTERACTIONS * |
513 | **************************/ |
514 | |
515 | /* COULOMB ELECTROSTATICS */ |
516 | velec = qq22*rinv22; |
517 | felec = velec*rinvsq22; |
518 | |
519 | /* Update potential sums from outer loop */ |
520 | velecsum += velec; |
521 | |
522 | fscal = felec; |
523 | |
524 | /* Calculate temporary vectorial force */ |
525 | tx = fscal*dx22; |
526 | ty = fscal*dy22; |
527 | tz = fscal*dz22; |
528 | |
529 | /* Update vectorial force */ |
530 | fix2 += tx; |
531 | fiy2 += ty; |
532 | fiz2 += tz; |
533 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
534 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
535 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
536 | |
537 | /* Inner loop uses 277 flops */ |
538 | } |
539 | /* End of innermost loop */ |
540 | |
541 | tx = ty = tz = 0; |
542 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
543 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
544 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
545 | tx += fix0; |
546 | ty += fiy0; |
547 | tz += fiz0; |
548 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
549 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
550 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
551 | tx += fix1; |
552 | ty += fiy1; |
553 | tz += fiz1; |
554 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
555 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
556 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
557 | tx += fix2; |
558 | ty += fiy2; |
559 | tz += fiz2; |
560 | fshift[i_shift_offset+XX0] += tx; |
561 | fshift[i_shift_offset+YY1] += ty; |
562 | fshift[i_shift_offset+ZZ2] += tz; |
563 | |
564 | ggid = gid[iidx]; |
565 | /* Update potential energies */ |
566 | kernel_data->energygrp_elec[ggid] += velecsum; |
567 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
568 | |
569 | /* Increment number of inner iterations */ |
570 | inneriter += j_index_end - j_index_start; |
571 | |
572 | /* Outer loop uses 32 flops */ |
573 | } |
574 | |
575 | /* Increment number of outer iterations */ |
576 | outeriter += nri; |
577 | |
578 | /* Update outer/inner flops */ |
579 | |
580 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*277)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*277; |
581 | } |
582 | /* |
583 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_c |
584 | * Electrostatics interaction: Coulomb |
585 | * VdW interaction: CubicSplineTable |
586 | * Geometry: Water3-Water3 |
587 | * Calculate force/pot: Force |
588 | */ |
589 | void |
590 | nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_c |
591 | (t_nblist * gmx_restrict__restrict nlist, |
592 | rvec * gmx_restrict__restrict xx, |
593 | rvec * gmx_restrict__restrict ff, |
594 | t_forcerec * gmx_restrict__restrict fr, |
595 | t_mdatoms * gmx_restrict__restrict mdatoms, |
596 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
597 | t_nrnb * gmx_restrict__restrict nrnb) |
598 | { |
599 | int i_shift_offset,i_coord_offset,j_coord_offset; |
600 | int j_index_start,j_index_end; |
601 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
602 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
603 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
604 | real *shiftvec,*fshift,*x,*f; |
605 | int vdwioffset0; |
606 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
607 | int vdwioffset1; |
608 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
609 | int vdwioffset2; |
610 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
611 | int vdwjidx0; |
612 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
613 | int vdwjidx1; |
614 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
615 | int vdwjidx2; |
616 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
617 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
618 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
619 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
620 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
621 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
622 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
623 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
624 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
625 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
626 | real velec,felec,velecsum,facel,crf,krf,krf2; |
627 | real *charge; |
628 | int nvdwtype; |
629 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
630 | int *vdwtype; |
631 | real *vdwparam; |
632 | int vfitab; |
633 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
634 | real *vftab; |
635 | |
636 | x = xx[0]; |
637 | f = ff[0]; |
638 | |
639 | nri = nlist->nri; |
640 | iinr = nlist->iinr; |
641 | jindex = nlist->jindex; |
642 | jjnr = nlist->jjnr; |
643 | shiftidx = nlist->shift; |
644 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
645 | shiftvec = fr->shift_vec[0]; |
646 | fshift = fr->fshift[0]; |
647 | facel = fr->epsfac; |
648 | charge = mdatoms->chargeA; |
649 | nvdwtype = fr->ntype; |
650 | vdwparam = fr->nbfp; |
651 | vdwtype = mdatoms->typeA; |
652 | |
653 | vftab = kernel_data->table_vdw->data; |
654 | vftabscale = kernel_data->table_vdw->scale; |
655 | |
656 | /* Setup water-specific parameters */ |
657 | inr = nlist->iinr[0]; |
658 | iq0 = facel*charge[inr+0]; |
659 | iq1 = facel*charge[inr+1]; |
660 | iq2 = facel*charge[inr+2]; |
661 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
662 | |
663 | jq0 = charge[inr+0]; |
664 | jq1 = charge[inr+1]; |
665 | jq2 = charge[inr+2]; |
666 | vdwjidx0 = 2*vdwtype[inr+0]; |
667 | qq00 = iq0*jq0; |
668 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
669 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
670 | qq01 = iq0*jq1; |
671 | qq02 = iq0*jq2; |
672 | qq10 = iq1*jq0; |
673 | qq11 = iq1*jq1; |
674 | qq12 = iq1*jq2; |
675 | qq20 = iq2*jq0; |
676 | qq21 = iq2*jq1; |
677 | qq22 = iq2*jq2; |
678 | |
679 | outeriter = 0; |
680 | inneriter = 0; |
681 | |
682 | /* Start outer loop over neighborlists */ |
683 | for(iidx=0; iidx<nri; iidx++) |
684 | { |
685 | /* Load shift vector for this list */ |
686 | i_shift_offset = DIM3*shiftidx[iidx]; |
687 | shX = shiftvec[i_shift_offset+XX0]; |
688 | shY = shiftvec[i_shift_offset+YY1]; |
689 | shZ = shiftvec[i_shift_offset+ZZ2]; |
690 | |
691 | /* Load limits for loop over neighbors */ |
692 | j_index_start = jindex[iidx]; |
693 | j_index_end = jindex[iidx+1]; |
694 | |
695 | /* Get outer coordinate index */ |
696 | inr = iinr[iidx]; |
697 | i_coord_offset = DIM3*inr; |
698 | |
699 | /* Load i particle coords and add shift vector */ |
700 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
701 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
702 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
703 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
704 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
705 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
706 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
707 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
708 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
709 | |
710 | fix0 = 0.0; |
711 | fiy0 = 0.0; |
712 | fiz0 = 0.0; |
713 | fix1 = 0.0; |
714 | fiy1 = 0.0; |
715 | fiz1 = 0.0; |
716 | fix2 = 0.0; |
717 | fiy2 = 0.0; |
718 | fiz2 = 0.0; |
719 | |
720 | /* Start inner kernel loop */ |
721 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
722 | { |
723 | /* Get j neighbor index, and coordinate index */ |
724 | jnr = jjnr[jidx]; |
725 | j_coord_offset = DIM3*jnr; |
726 | |
727 | /* load j atom coordinates */ |
728 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
729 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
730 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
731 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
732 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
733 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
734 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
735 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
736 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
737 | |
738 | /* Calculate displacement vector */ |
739 | dx00 = ix0 - jx0; |
740 | dy00 = iy0 - jy0; |
741 | dz00 = iz0 - jz0; |
742 | dx01 = ix0 - jx1; |
743 | dy01 = iy0 - jy1; |
744 | dz01 = iz0 - jz1; |
745 | dx02 = ix0 - jx2; |
746 | dy02 = iy0 - jy2; |
747 | dz02 = iz0 - jz2; |
748 | dx10 = ix1 - jx0; |
749 | dy10 = iy1 - jy0; |
750 | dz10 = iz1 - jz0; |
751 | dx11 = ix1 - jx1; |
752 | dy11 = iy1 - jy1; |
753 | dz11 = iz1 - jz1; |
754 | dx12 = ix1 - jx2; |
755 | dy12 = iy1 - jy2; |
756 | dz12 = iz1 - jz2; |
757 | dx20 = ix2 - jx0; |
758 | dy20 = iy2 - jy0; |
759 | dz20 = iz2 - jz0; |
760 | dx21 = ix2 - jx1; |
761 | dy21 = iy2 - jy1; |
762 | dz21 = iz2 - jz1; |
763 | dx22 = ix2 - jx2; |
764 | dy22 = iy2 - jy2; |
765 | dz22 = iz2 - jz2; |
766 | |
767 | /* Calculate squared distance and things based on it */ |
768 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
769 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
770 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
771 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
772 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
773 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
774 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
775 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
776 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
777 | |
778 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
779 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
780 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
781 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
782 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
783 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
784 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
785 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
786 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
787 | |
788 | rinvsq00 = rinv00*rinv00; |
789 | rinvsq01 = rinv01*rinv01; |
790 | rinvsq02 = rinv02*rinv02; |
791 | rinvsq10 = rinv10*rinv10; |
792 | rinvsq11 = rinv11*rinv11; |
793 | rinvsq12 = rinv12*rinv12; |
794 | rinvsq20 = rinv20*rinv20; |
795 | rinvsq21 = rinv21*rinv21; |
796 | rinvsq22 = rinv22*rinv22; |
797 | |
798 | /************************** |
799 | * CALCULATE INTERACTIONS * |
800 | **************************/ |
801 | |
802 | r00 = rsq00*rinv00; |
803 | |
804 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
805 | rt = r00*vftabscale; |
806 | vfitab = rt; |
807 | vfeps = rt-vfitab; |
808 | vfitab = 2*4*vfitab; |
809 | |
810 | /* COULOMB ELECTROSTATICS */ |
811 | velec = qq00*rinv00; |
812 | felec = velec*rinvsq00; |
813 | |
814 | /* CUBIC SPLINE TABLE DISPERSION */ |
815 | vfitab += 0; |
816 | F = vftab[vfitab+1]; |
817 | Geps = vfeps*vftab[vfitab+2]; |
818 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
819 | Fp = F+Geps+Heps2; |
820 | FF = Fp+Geps+2.0*Heps2; |
821 | fvdw6 = c6_00*FF; |
822 | |
823 | /* CUBIC SPLINE TABLE REPULSION */ |
824 | F = vftab[vfitab+5]; |
825 | Geps = vfeps*vftab[vfitab+6]; |
826 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
827 | Fp = F+Geps+Heps2; |
828 | FF = Fp+Geps+2.0*Heps2; |
829 | fvdw12 = c12_00*FF; |
830 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
831 | |
832 | fscal = felec+fvdw; |
833 | |
834 | /* Calculate temporary vectorial force */ |
835 | tx = fscal*dx00; |
836 | ty = fscal*dy00; |
837 | tz = fscal*dz00; |
838 | |
839 | /* Update vectorial force */ |
840 | fix0 += tx; |
841 | fiy0 += ty; |
842 | fiz0 += tz; |
843 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
844 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
845 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
846 | |
847 | /************************** |
848 | * CALCULATE INTERACTIONS * |
849 | **************************/ |
850 | |
851 | /* COULOMB ELECTROSTATICS */ |
852 | velec = qq01*rinv01; |
853 | felec = velec*rinvsq01; |
854 | |
855 | fscal = felec; |
856 | |
857 | /* Calculate temporary vectorial force */ |
858 | tx = fscal*dx01; |
859 | ty = fscal*dy01; |
860 | tz = fscal*dz01; |
861 | |
862 | /* Update vectorial force */ |
863 | fix0 += tx; |
864 | fiy0 += ty; |
865 | fiz0 += tz; |
866 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
867 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
868 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
869 | |
870 | /************************** |
871 | * CALCULATE INTERACTIONS * |
872 | **************************/ |
873 | |
874 | /* COULOMB ELECTROSTATICS */ |
875 | velec = qq02*rinv02; |
876 | felec = velec*rinvsq02; |
877 | |
878 | fscal = felec; |
879 | |
880 | /* Calculate temporary vectorial force */ |
881 | tx = fscal*dx02; |
882 | ty = fscal*dy02; |
883 | tz = fscal*dz02; |
884 | |
885 | /* Update vectorial force */ |
886 | fix0 += tx; |
887 | fiy0 += ty; |
888 | fiz0 += tz; |
889 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
890 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
891 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
892 | |
893 | /************************** |
894 | * CALCULATE INTERACTIONS * |
895 | **************************/ |
896 | |
897 | /* COULOMB ELECTROSTATICS */ |
898 | velec = qq10*rinv10; |
899 | felec = velec*rinvsq10; |
900 | |
901 | fscal = felec; |
902 | |
903 | /* Calculate temporary vectorial force */ |
904 | tx = fscal*dx10; |
905 | ty = fscal*dy10; |
906 | tz = fscal*dz10; |
907 | |
908 | /* Update vectorial force */ |
909 | fix1 += tx; |
910 | fiy1 += ty; |
911 | fiz1 += tz; |
912 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
913 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
914 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
915 | |
916 | /************************** |
917 | * CALCULATE INTERACTIONS * |
918 | **************************/ |
919 | |
920 | /* COULOMB ELECTROSTATICS */ |
921 | velec = qq11*rinv11; |
922 | felec = velec*rinvsq11; |
923 | |
924 | fscal = felec; |
925 | |
926 | /* Calculate temporary vectorial force */ |
927 | tx = fscal*dx11; |
928 | ty = fscal*dy11; |
929 | tz = fscal*dz11; |
930 | |
931 | /* Update vectorial force */ |
932 | fix1 += tx; |
933 | fiy1 += ty; |
934 | fiz1 += tz; |
935 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
936 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
937 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
938 | |
939 | /************************** |
940 | * CALCULATE INTERACTIONS * |
941 | **************************/ |
942 | |
943 | /* COULOMB ELECTROSTATICS */ |
944 | velec = qq12*rinv12; |
945 | felec = velec*rinvsq12; |
946 | |
947 | fscal = felec; |
948 | |
949 | /* Calculate temporary vectorial force */ |
950 | tx = fscal*dx12; |
951 | ty = fscal*dy12; |
952 | tz = fscal*dz12; |
953 | |
954 | /* Update vectorial force */ |
955 | fix1 += tx; |
956 | fiy1 += ty; |
957 | fiz1 += tz; |
958 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
959 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
960 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
961 | |
962 | /************************** |
963 | * CALCULATE INTERACTIONS * |
964 | **************************/ |
965 | |
966 | /* COULOMB ELECTROSTATICS */ |
967 | velec = qq20*rinv20; |
968 | felec = velec*rinvsq20; |
969 | |
970 | fscal = felec; |
971 | |
972 | /* Calculate temporary vectorial force */ |
973 | tx = fscal*dx20; |
974 | ty = fscal*dy20; |
975 | tz = fscal*dz20; |
976 | |
977 | /* Update vectorial force */ |
978 | fix2 += tx; |
979 | fiy2 += ty; |
980 | fiz2 += tz; |
981 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
982 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
983 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
984 | |
985 | /************************** |
986 | * CALCULATE INTERACTIONS * |
987 | **************************/ |
988 | |
989 | /* COULOMB ELECTROSTATICS */ |
990 | velec = qq21*rinv21; |
991 | felec = velec*rinvsq21; |
992 | |
993 | fscal = felec; |
994 | |
995 | /* Calculate temporary vectorial force */ |
996 | tx = fscal*dx21; |
997 | ty = fscal*dy21; |
998 | tz = fscal*dz21; |
999 | |
1000 | /* Update vectorial force */ |
1001 | fix2 += tx; |
1002 | fiy2 += ty; |
1003 | fiz2 += tz; |
1004 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1005 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1006 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1007 | |
1008 | /************************** |
1009 | * CALCULATE INTERACTIONS * |
1010 | **************************/ |
1011 | |
1012 | /* COULOMB ELECTROSTATICS */ |
1013 | velec = qq22*rinv22; |
1014 | felec = velec*rinvsq22; |
1015 | |
1016 | fscal = felec; |
1017 | |
1018 | /* Calculate temporary vectorial force */ |
1019 | tx = fscal*dx22; |
1020 | ty = fscal*dy22; |
1021 | tz = fscal*dz22; |
1022 | |
1023 | /* Update vectorial force */ |
1024 | fix2 += tx; |
1025 | fiy2 += ty; |
1026 | fiz2 += tz; |
1027 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1028 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1029 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1030 | |
1031 | /* Inner loop uses 260 flops */ |
1032 | } |
1033 | /* End of innermost loop */ |
1034 | |
1035 | tx = ty = tz = 0; |
1036 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1037 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1038 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1039 | tx += fix0; |
1040 | ty += fiy0; |
1041 | tz += fiz0; |
1042 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1043 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1044 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1045 | tx += fix1; |
1046 | ty += fiy1; |
1047 | tz += fiz1; |
1048 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1049 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1050 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1051 | tx += fix2; |
1052 | ty += fiy2; |
1053 | tz += fiz2; |
1054 | fshift[i_shift_offset+XX0] += tx; |
1055 | fshift[i_shift_offset+YY1] += ty; |
1056 | fshift[i_shift_offset+ZZ2] += tz; |
1057 | |
1058 | /* Increment number of inner iterations */ |
1059 | inneriter += j_index_end - j_index_start; |
1060 | |
1061 | /* Outer loop uses 30 flops */ |
1062 | } |
1063 | |
1064 | /* Increment number of outer iterations */ |
1065 | outeriter += nri; |
1066 | |
1067 | /* Update outer/inner flops */ |
1068 | |
1069 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*260)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *260; |
1070 | } |