File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_c.c |
Location: | line 696, 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 |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
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_ElecRFCut_VdwCSTab_GeomW3W3_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_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 | krf = fr->ic->k_rf; |
117 | krf2 = krf*2.0; |
118 | crf = fr->ic->c_rf; |
119 | nvdwtype = fr->ntype; |
120 | vdwparam = fr->nbfp; |
121 | vdwtype = mdatoms->typeA; |
122 | |
123 | vftab = kernel_data->table_vdw->data; |
124 | vftabscale = kernel_data->table_vdw->scale; |
125 | |
126 | /* Setup water-specific parameters */ |
127 | inr = nlist->iinr[0]; |
128 | iq0 = facel*charge[inr+0]; |
129 | iq1 = facel*charge[inr+1]; |
130 | iq2 = facel*charge[inr+2]; |
131 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
132 | |
133 | jq0 = charge[inr+0]; |
134 | jq1 = charge[inr+1]; |
135 | jq2 = charge[inr+2]; |
136 | vdwjidx0 = 2*vdwtype[inr+0]; |
137 | qq00 = iq0*jq0; |
138 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
139 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
140 | qq01 = iq0*jq1; |
141 | qq02 = iq0*jq2; |
142 | qq10 = iq1*jq0; |
143 | qq11 = iq1*jq1; |
144 | qq12 = iq1*jq2; |
145 | qq20 = iq2*jq0; |
146 | qq21 = iq2*jq1; |
147 | qq22 = iq2*jq2; |
148 | |
149 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
150 | rcutoff = fr->rcoulomb; |
151 | rcutoff2 = rcutoff*rcutoff; |
152 | |
153 | outeriter = 0; |
154 | inneriter = 0; |
155 | |
156 | /* Start outer loop over neighborlists */ |
157 | for(iidx=0; iidx<nri; iidx++) |
158 | { |
159 | /* Load shift vector for this list */ |
160 | i_shift_offset = DIM3*shiftidx[iidx]; |
161 | shX = shiftvec[i_shift_offset+XX0]; |
162 | shY = shiftvec[i_shift_offset+YY1]; |
163 | shZ = shiftvec[i_shift_offset+ZZ2]; |
164 | |
165 | /* Load limits for loop over neighbors */ |
166 | j_index_start = jindex[iidx]; |
167 | j_index_end = jindex[iidx+1]; |
168 | |
169 | /* Get outer coordinate index */ |
170 | inr = iinr[iidx]; |
171 | i_coord_offset = DIM3*inr; |
172 | |
173 | /* Load i particle coords and add shift vector */ |
174 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
175 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
176 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
177 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
178 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
179 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
180 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
181 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
182 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
183 | |
184 | fix0 = 0.0; |
185 | fiy0 = 0.0; |
186 | fiz0 = 0.0; |
187 | fix1 = 0.0; |
188 | fiy1 = 0.0; |
189 | fiz1 = 0.0; |
190 | fix2 = 0.0; |
191 | fiy2 = 0.0; |
192 | fiz2 = 0.0; |
193 | |
194 | /* Reset potential sums */ |
195 | velecsum = 0.0; |
196 | vvdwsum = 0.0; |
197 | |
198 | /* Start inner kernel loop */ |
199 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
200 | { |
201 | /* Get j neighbor index, and coordinate index */ |
202 | jnr = jjnr[jidx]; |
203 | j_coord_offset = DIM3*jnr; |
204 | |
205 | /* load j atom coordinates */ |
206 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
207 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
208 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
209 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
210 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
211 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
212 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
213 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
214 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
215 | |
216 | /* Calculate displacement vector */ |
217 | dx00 = ix0 - jx0; |
218 | dy00 = iy0 - jy0; |
219 | dz00 = iz0 - jz0; |
220 | dx01 = ix0 - jx1; |
221 | dy01 = iy0 - jy1; |
222 | dz01 = iz0 - jz1; |
223 | dx02 = ix0 - jx2; |
224 | dy02 = iy0 - jy2; |
225 | dz02 = iz0 - jz2; |
226 | dx10 = ix1 - jx0; |
227 | dy10 = iy1 - jy0; |
228 | dz10 = iz1 - jz0; |
229 | dx11 = ix1 - jx1; |
230 | dy11 = iy1 - jy1; |
231 | dz11 = iz1 - jz1; |
232 | dx12 = ix1 - jx2; |
233 | dy12 = iy1 - jy2; |
234 | dz12 = iz1 - jz2; |
235 | dx20 = ix2 - jx0; |
236 | dy20 = iy2 - jy0; |
237 | dz20 = iz2 - jz0; |
238 | dx21 = ix2 - jx1; |
239 | dy21 = iy2 - jy1; |
240 | dz21 = iz2 - jz1; |
241 | dx22 = ix2 - jx2; |
242 | dy22 = iy2 - jy2; |
243 | dz22 = iz2 - jz2; |
244 | |
245 | /* Calculate squared distance and things based on it */ |
246 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
247 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
248 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
249 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
250 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
251 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
252 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
253 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
254 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
255 | |
256 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
257 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
258 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
259 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
260 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
261 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
262 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
263 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
264 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
265 | |
266 | rinvsq00 = rinv00*rinv00; |
267 | rinvsq01 = rinv01*rinv01; |
268 | rinvsq02 = rinv02*rinv02; |
269 | rinvsq10 = rinv10*rinv10; |
270 | rinvsq11 = rinv11*rinv11; |
271 | rinvsq12 = rinv12*rinv12; |
272 | rinvsq20 = rinv20*rinv20; |
273 | rinvsq21 = rinv21*rinv21; |
274 | rinvsq22 = rinv22*rinv22; |
275 | |
276 | /************************** |
277 | * CALCULATE INTERACTIONS * |
278 | **************************/ |
279 | |
280 | if (rsq00<rcutoff2) |
281 | { |
282 | |
283 | r00 = rsq00*rinv00; |
284 | |
285 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
286 | rt = r00*vftabscale; |
287 | vfitab = rt; |
288 | vfeps = rt-vfitab; |
289 | vfitab = 2*4*vfitab; |
290 | |
291 | /* REACTION-FIELD ELECTROSTATICS */ |
292 | velec = qq00*(rinv00+krf*rsq00-crf); |
293 | felec = qq00*(rinv00*rinvsq00-krf2); |
294 | |
295 | /* CUBIC SPLINE TABLE DISPERSION */ |
296 | vfitab += 0; |
297 | Y = vftab[vfitab]; |
298 | F = vftab[vfitab+1]; |
299 | Geps = vfeps*vftab[vfitab+2]; |
300 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
301 | Fp = F+Geps+Heps2; |
302 | VV = Y+vfeps*Fp; |
303 | vvdw6 = c6_00*VV; |
304 | FF = Fp+Geps+2.0*Heps2; |
305 | fvdw6 = c6_00*FF; |
306 | |
307 | /* CUBIC SPLINE TABLE REPULSION */ |
308 | Y = vftab[vfitab+4]; |
309 | F = vftab[vfitab+5]; |
310 | Geps = vfeps*vftab[vfitab+6]; |
311 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
312 | Fp = F+Geps+Heps2; |
313 | VV = Y+vfeps*Fp; |
314 | vvdw12 = c12_00*VV; |
315 | FF = Fp+Geps+2.0*Heps2; |
316 | fvdw12 = c12_00*FF; |
317 | vvdw = vvdw12+vvdw6; |
318 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
319 | |
320 | /* Update potential sums from outer loop */ |
321 | velecsum += velec; |
322 | vvdwsum += vvdw; |
323 | |
324 | fscal = felec+fvdw; |
325 | |
326 | /* Calculate temporary vectorial force */ |
327 | tx = fscal*dx00; |
328 | ty = fscal*dy00; |
329 | tz = fscal*dz00; |
330 | |
331 | /* Update vectorial force */ |
332 | fix0 += tx; |
333 | fiy0 += ty; |
334 | fiz0 += tz; |
335 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
336 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
337 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
338 | |
339 | } |
340 | |
341 | /************************** |
342 | * CALCULATE INTERACTIONS * |
343 | **************************/ |
344 | |
345 | if (rsq01<rcutoff2) |
346 | { |
347 | |
348 | /* REACTION-FIELD ELECTROSTATICS */ |
349 | velec = qq01*(rinv01+krf*rsq01-crf); |
350 | felec = qq01*(rinv01*rinvsq01-krf2); |
351 | |
352 | /* Update potential sums from outer loop */ |
353 | velecsum += velec; |
354 | |
355 | fscal = felec; |
356 | |
357 | /* Calculate temporary vectorial force */ |
358 | tx = fscal*dx01; |
359 | ty = fscal*dy01; |
360 | tz = fscal*dz01; |
361 | |
362 | /* Update vectorial force */ |
363 | fix0 += tx; |
364 | fiy0 += ty; |
365 | fiz0 += tz; |
366 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
367 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
368 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
369 | |
370 | } |
371 | |
372 | /************************** |
373 | * CALCULATE INTERACTIONS * |
374 | **************************/ |
375 | |
376 | if (rsq02<rcutoff2) |
377 | { |
378 | |
379 | /* REACTION-FIELD ELECTROSTATICS */ |
380 | velec = qq02*(rinv02+krf*rsq02-crf); |
381 | felec = qq02*(rinv02*rinvsq02-krf2); |
382 | |
383 | /* Update potential sums from outer loop */ |
384 | velecsum += velec; |
385 | |
386 | fscal = felec; |
387 | |
388 | /* Calculate temporary vectorial force */ |
389 | tx = fscal*dx02; |
390 | ty = fscal*dy02; |
391 | tz = fscal*dz02; |
392 | |
393 | /* Update vectorial force */ |
394 | fix0 += tx; |
395 | fiy0 += ty; |
396 | fiz0 += tz; |
397 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
398 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
399 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
400 | |
401 | } |
402 | |
403 | /************************** |
404 | * CALCULATE INTERACTIONS * |
405 | **************************/ |
406 | |
407 | if (rsq10<rcutoff2) |
408 | { |
409 | |
410 | /* REACTION-FIELD ELECTROSTATICS */ |
411 | velec = qq10*(rinv10+krf*rsq10-crf); |
412 | felec = qq10*(rinv10*rinvsq10-krf2); |
413 | |
414 | /* Update potential sums from outer loop */ |
415 | velecsum += velec; |
416 | |
417 | fscal = felec; |
418 | |
419 | /* Calculate temporary vectorial force */ |
420 | tx = fscal*dx10; |
421 | ty = fscal*dy10; |
422 | tz = fscal*dz10; |
423 | |
424 | /* Update vectorial force */ |
425 | fix1 += tx; |
426 | fiy1 += ty; |
427 | fiz1 += tz; |
428 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
429 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
430 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
431 | |
432 | } |
433 | |
434 | /************************** |
435 | * CALCULATE INTERACTIONS * |
436 | **************************/ |
437 | |
438 | if (rsq11<rcutoff2) |
439 | { |
440 | |
441 | /* REACTION-FIELD ELECTROSTATICS */ |
442 | velec = qq11*(rinv11+krf*rsq11-crf); |
443 | felec = qq11*(rinv11*rinvsq11-krf2); |
444 | |
445 | /* Update potential sums from outer loop */ |
446 | velecsum += velec; |
447 | |
448 | fscal = felec; |
449 | |
450 | /* Calculate temporary vectorial force */ |
451 | tx = fscal*dx11; |
452 | ty = fscal*dy11; |
453 | tz = fscal*dz11; |
454 | |
455 | /* Update vectorial force */ |
456 | fix1 += tx; |
457 | fiy1 += ty; |
458 | fiz1 += tz; |
459 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
460 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
461 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
462 | |
463 | } |
464 | |
465 | /************************** |
466 | * CALCULATE INTERACTIONS * |
467 | **************************/ |
468 | |
469 | if (rsq12<rcutoff2) |
470 | { |
471 | |
472 | /* REACTION-FIELD ELECTROSTATICS */ |
473 | velec = qq12*(rinv12+krf*rsq12-crf); |
474 | felec = qq12*(rinv12*rinvsq12-krf2); |
475 | |
476 | /* Update potential sums from outer loop */ |
477 | velecsum += velec; |
478 | |
479 | fscal = felec; |
480 | |
481 | /* Calculate temporary vectorial force */ |
482 | tx = fscal*dx12; |
483 | ty = fscal*dy12; |
484 | tz = fscal*dz12; |
485 | |
486 | /* Update vectorial force */ |
487 | fix1 += tx; |
488 | fiy1 += ty; |
489 | fiz1 += tz; |
490 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
491 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
492 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
493 | |
494 | } |
495 | |
496 | /************************** |
497 | * CALCULATE INTERACTIONS * |
498 | **************************/ |
499 | |
500 | if (rsq20<rcutoff2) |
501 | { |
502 | |
503 | /* REACTION-FIELD ELECTROSTATICS */ |
504 | velec = qq20*(rinv20+krf*rsq20-crf); |
505 | felec = qq20*(rinv20*rinvsq20-krf2); |
506 | |
507 | /* Update potential sums from outer loop */ |
508 | velecsum += velec; |
509 | |
510 | fscal = felec; |
511 | |
512 | /* Calculate temporary vectorial force */ |
513 | tx = fscal*dx20; |
514 | ty = fscal*dy20; |
515 | tz = fscal*dz20; |
516 | |
517 | /* Update vectorial force */ |
518 | fix2 += tx; |
519 | fiy2 += ty; |
520 | fiz2 += tz; |
521 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
522 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
523 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
524 | |
525 | } |
526 | |
527 | /************************** |
528 | * CALCULATE INTERACTIONS * |
529 | **************************/ |
530 | |
531 | if (rsq21<rcutoff2) |
532 | { |
533 | |
534 | /* REACTION-FIELD ELECTROSTATICS */ |
535 | velec = qq21*(rinv21+krf*rsq21-crf); |
536 | felec = qq21*(rinv21*rinvsq21-krf2); |
537 | |
538 | /* Update potential sums from outer loop */ |
539 | velecsum += velec; |
540 | |
541 | fscal = felec; |
542 | |
543 | /* Calculate temporary vectorial force */ |
544 | tx = fscal*dx21; |
545 | ty = fscal*dy21; |
546 | tz = fscal*dz21; |
547 | |
548 | /* Update vectorial force */ |
549 | fix2 += tx; |
550 | fiy2 += ty; |
551 | fiz2 += tz; |
552 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
553 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
554 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
555 | |
556 | } |
557 | |
558 | /************************** |
559 | * CALCULATE INTERACTIONS * |
560 | **************************/ |
561 | |
562 | if (rsq22<rcutoff2) |
563 | { |
564 | |
565 | /* REACTION-FIELD ELECTROSTATICS */ |
566 | velec = qq22*(rinv22+krf*rsq22-crf); |
567 | felec = qq22*(rinv22*rinvsq22-krf2); |
568 | |
569 | /* Update potential sums from outer loop */ |
570 | velecsum += velec; |
571 | |
572 | fscal = felec; |
573 | |
574 | /* Calculate temporary vectorial force */ |
575 | tx = fscal*dx22; |
576 | ty = fscal*dy22; |
577 | tz = fscal*dz22; |
578 | |
579 | /* Update vectorial force */ |
580 | fix2 += tx; |
581 | fiy2 += ty; |
582 | fiz2 += tz; |
583 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
584 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
585 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
586 | |
587 | } |
588 | |
589 | /* Inner loop uses 313 flops */ |
590 | } |
591 | /* End of innermost loop */ |
592 | |
593 | tx = ty = tz = 0; |
594 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
595 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
596 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
597 | tx += fix0; |
598 | ty += fiy0; |
599 | tz += fiz0; |
600 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
601 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
602 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
603 | tx += fix1; |
604 | ty += fiy1; |
605 | tz += fiz1; |
606 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
607 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
608 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
609 | tx += fix2; |
610 | ty += fiy2; |
611 | tz += fiz2; |
612 | fshift[i_shift_offset+XX0] += tx; |
613 | fshift[i_shift_offset+YY1] += ty; |
614 | fshift[i_shift_offset+ZZ2] += tz; |
615 | |
616 | ggid = gid[iidx]; |
617 | /* Update potential energies */ |
618 | kernel_data->energygrp_elec[ggid] += velecsum; |
619 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
620 | |
621 | /* Increment number of inner iterations */ |
622 | inneriter += j_index_end - j_index_start; |
623 | |
624 | /* Outer loop uses 32 flops */ |
625 | } |
626 | |
627 | /* Increment number of outer iterations */ |
628 | outeriter += nri; |
629 | |
630 | /* Update outer/inner flops */ |
631 | |
632 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*313)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*313; |
633 | } |
634 | /* |
635 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c |
636 | * Electrostatics interaction: ReactionField |
637 | * VdW interaction: CubicSplineTable |
638 | * Geometry: Water3-Water3 |
639 | * Calculate force/pot: Force |
640 | */ |
641 | void |
642 | nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c |
643 | (t_nblist * gmx_restrict__restrict nlist, |
644 | rvec * gmx_restrict__restrict xx, |
645 | rvec * gmx_restrict__restrict ff, |
646 | t_forcerec * gmx_restrict__restrict fr, |
647 | t_mdatoms * gmx_restrict__restrict mdatoms, |
648 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
649 | t_nrnb * gmx_restrict__restrict nrnb) |
650 | { |
651 | int i_shift_offset,i_coord_offset,j_coord_offset; |
652 | int j_index_start,j_index_end; |
653 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
654 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
655 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
656 | real *shiftvec,*fshift,*x,*f; |
657 | int vdwioffset0; |
658 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
659 | int vdwioffset1; |
660 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
661 | int vdwioffset2; |
662 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
663 | int vdwjidx0; |
664 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
665 | int vdwjidx1; |
666 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
667 | int vdwjidx2; |
668 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
669 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
670 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
671 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
672 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
673 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
674 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
675 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
676 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
677 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
678 | real velec,felec,velecsum,facel,crf,krf,krf2; |
679 | real *charge; |
680 | int nvdwtype; |
681 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
682 | int *vdwtype; |
683 | real *vdwparam; |
684 | int vfitab; |
685 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
686 | real *vftab; |
687 | |
688 | x = xx[0]; |
689 | f = ff[0]; |
690 | |
691 | nri = nlist->nri; |
692 | iinr = nlist->iinr; |
693 | jindex = nlist->jindex; |
694 | jjnr = nlist->jjnr; |
695 | shiftidx = nlist->shift; |
696 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
697 | shiftvec = fr->shift_vec[0]; |
698 | fshift = fr->fshift[0]; |
699 | facel = fr->epsfac; |
700 | charge = mdatoms->chargeA; |
701 | krf = fr->ic->k_rf; |
702 | krf2 = krf*2.0; |
703 | crf = fr->ic->c_rf; |
704 | nvdwtype = fr->ntype; |
705 | vdwparam = fr->nbfp; |
706 | vdwtype = mdatoms->typeA; |
707 | |
708 | vftab = kernel_data->table_vdw->data; |
709 | vftabscale = kernel_data->table_vdw->scale; |
710 | |
711 | /* Setup water-specific parameters */ |
712 | inr = nlist->iinr[0]; |
713 | iq0 = facel*charge[inr+0]; |
714 | iq1 = facel*charge[inr+1]; |
715 | iq2 = facel*charge[inr+2]; |
716 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
717 | |
718 | jq0 = charge[inr+0]; |
719 | jq1 = charge[inr+1]; |
720 | jq2 = charge[inr+2]; |
721 | vdwjidx0 = 2*vdwtype[inr+0]; |
722 | qq00 = iq0*jq0; |
723 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
724 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
725 | qq01 = iq0*jq1; |
726 | qq02 = iq0*jq2; |
727 | qq10 = iq1*jq0; |
728 | qq11 = iq1*jq1; |
729 | qq12 = iq1*jq2; |
730 | qq20 = iq2*jq0; |
731 | qq21 = iq2*jq1; |
732 | qq22 = iq2*jq2; |
733 | |
734 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
735 | rcutoff = fr->rcoulomb; |
736 | rcutoff2 = rcutoff*rcutoff; |
737 | |
738 | outeriter = 0; |
739 | inneriter = 0; |
740 | |
741 | /* Start outer loop over neighborlists */ |
742 | for(iidx=0; iidx<nri; iidx++) |
743 | { |
744 | /* Load shift vector for this list */ |
745 | i_shift_offset = DIM3*shiftidx[iidx]; |
746 | shX = shiftvec[i_shift_offset+XX0]; |
747 | shY = shiftvec[i_shift_offset+YY1]; |
748 | shZ = shiftvec[i_shift_offset+ZZ2]; |
749 | |
750 | /* Load limits for loop over neighbors */ |
751 | j_index_start = jindex[iidx]; |
752 | j_index_end = jindex[iidx+1]; |
753 | |
754 | /* Get outer coordinate index */ |
755 | inr = iinr[iidx]; |
756 | i_coord_offset = DIM3*inr; |
757 | |
758 | /* Load i particle coords and add shift vector */ |
759 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
760 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
761 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
762 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
763 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
764 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
765 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
766 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
767 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
768 | |
769 | fix0 = 0.0; |
770 | fiy0 = 0.0; |
771 | fiz0 = 0.0; |
772 | fix1 = 0.0; |
773 | fiy1 = 0.0; |
774 | fiz1 = 0.0; |
775 | fix2 = 0.0; |
776 | fiy2 = 0.0; |
777 | fiz2 = 0.0; |
778 | |
779 | /* Start inner kernel loop */ |
780 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
781 | { |
782 | /* Get j neighbor index, and coordinate index */ |
783 | jnr = jjnr[jidx]; |
784 | j_coord_offset = DIM3*jnr; |
785 | |
786 | /* load j atom coordinates */ |
787 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
788 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
789 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
790 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
791 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
792 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
793 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
794 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
795 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
796 | |
797 | /* Calculate displacement vector */ |
798 | dx00 = ix0 - jx0; |
799 | dy00 = iy0 - jy0; |
800 | dz00 = iz0 - jz0; |
801 | dx01 = ix0 - jx1; |
802 | dy01 = iy0 - jy1; |
803 | dz01 = iz0 - jz1; |
804 | dx02 = ix0 - jx2; |
805 | dy02 = iy0 - jy2; |
806 | dz02 = iz0 - jz2; |
807 | dx10 = ix1 - jx0; |
808 | dy10 = iy1 - jy0; |
809 | dz10 = iz1 - jz0; |
810 | dx11 = ix1 - jx1; |
811 | dy11 = iy1 - jy1; |
812 | dz11 = iz1 - jz1; |
813 | dx12 = ix1 - jx2; |
814 | dy12 = iy1 - jy2; |
815 | dz12 = iz1 - jz2; |
816 | dx20 = ix2 - jx0; |
817 | dy20 = iy2 - jy0; |
818 | dz20 = iz2 - jz0; |
819 | dx21 = ix2 - jx1; |
820 | dy21 = iy2 - jy1; |
821 | dz21 = iz2 - jz1; |
822 | dx22 = ix2 - jx2; |
823 | dy22 = iy2 - jy2; |
824 | dz22 = iz2 - jz2; |
825 | |
826 | /* Calculate squared distance and things based on it */ |
827 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
828 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
829 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
830 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
831 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
832 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
833 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
834 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
835 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
836 | |
837 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
838 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
839 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
840 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
841 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
842 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
843 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
844 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
845 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
846 | |
847 | rinvsq00 = rinv00*rinv00; |
848 | rinvsq01 = rinv01*rinv01; |
849 | rinvsq02 = rinv02*rinv02; |
850 | rinvsq10 = rinv10*rinv10; |
851 | rinvsq11 = rinv11*rinv11; |
852 | rinvsq12 = rinv12*rinv12; |
853 | rinvsq20 = rinv20*rinv20; |
854 | rinvsq21 = rinv21*rinv21; |
855 | rinvsq22 = rinv22*rinv22; |
856 | |
857 | /************************** |
858 | * CALCULATE INTERACTIONS * |
859 | **************************/ |
860 | |
861 | if (rsq00<rcutoff2) |
862 | { |
863 | |
864 | r00 = rsq00*rinv00; |
865 | |
866 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
867 | rt = r00*vftabscale; |
868 | vfitab = rt; |
869 | vfeps = rt-vfitab; |
870 | vfitab = 2*4*vfitab; |
871 | |
872 | /* REACTION-FIELD ELECTROSTATICS */ |
873 | felec = qq00*(rinv00*rinvsq00-krf2); |
874 | |
875 | /* CUBIC SPLINE TABLE DISPERSION */ |
876 | vfitab += 0; |
877 | F = vftab[vfitab+1]; |
878 | Geps = vfeps*vftab[vfitab+2]; |
879 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
880 | Fp = F+Geps+Heps2; |
881 | FF = Fp+Geps+2.0*Heps2; |
882 | fvdw6 = c6_00*FF; |
883 | |
884 | /* CUBIC SPLINE TABLE REPULSION */ |
885 | F = vftab[vfitab+5]; |
886 | Geps = vfeps*vftab[vfitab+6]; |
887 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
888 | Fp = F+Geps+Heps2; |
889 | FF = Fp+Geps+2.0*Heps2; |
890 | fvdw12 = c12_00*FF; |
891 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
892 | |
893 | fscal = felec+fvdw; |
894 | |
895 | /* Calculate temporary vectorial force */ |
896 | tx = fscal*dx00; |
897 | ty = fscal*dy00; |
898 | tz = fscal*dz00; |
899 | |
900 | /* Update vectorial force */ |
901 | fix0 += tx; |
902 | fiy0 += ty; |
903 | fiz0 += tz; |
904 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
905 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
906 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
907 | |
908 | } |
909 | |
910 | /************************** |
911 | * CALCULATE INTERACTIONS * |
912 | **************************/ |
913 | |
914 | if (rsq01<rcutoff2) |
915 | { |
916 | |
917 | /* REACTION-FIELD ELECTROSTATICS */ |
918 | felec = qq01*(rinv01*rinvsq01-krf2); |
919 | |
920 | fscal = felec; |
921 | |
922 | /* Calculate temporary vectorial force */ |
923 | tx = fscal*dx01; |
924 | ty = fscal*dy01; |
925 | tz = fscal*dz01; |
926 | |
927 | /* Update vectorial force */ |
928 | fix0 += tx; |
929 | fiy0 += ty; |
930 | fiz0 += tz; |
931 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
932 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
933 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
934 | |
935 | } |
936 | |
937 | /************************** |
938 | * CALCULATE INTERACTIONS * |
939 | **************************/ |
940 | |
941 | if (rsq02<rcutoff2) |
942 | { |
943 | |
944 | /* REACTION-FIELD ELECTROSTATICS */ |
945 | felec = qq02*(rinv02*rinvsq02-krf2); |
946 | |
947 | fscal = felec; |
948 | |
949 | /* Calculate temporary vectorial force */ |
950 | tx = fscal*dx02; |
951 | ty = fscal*dy02; |
952 | tz = fscal*dz02; |
953 | |
954 | /* Update vectorial force */ |
955 | fix0 += tx; |
956 | fiy0 += ty; |
957 | fiz0 += 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 | |
964 | /************************** |
965 | * CALCULATE INTERACTIONS * |
966 | **************************/ |
967 | |
968 | if (rsq10<rcutoff2) |
969 | { |
970 | |
971 | /* REACTION-FIELD ELECTROSTATICS */ |
972 | felec = qq10*(rinv10*rinvsq10-krf2); |
973 | |
974 | fscal = felec; |
975 | |
976 | /* Calculate temporary vectorial force */ |
977 | tx = fscal*dx10; |
978 | ty = fscal*dy10; |
979 | tz = fscal*dz10; |
980 | |
981 | /* Update vectorial force */ |
982 | fix1 += tx; |
983 | fiy1 += ty; |
984 | fiz1 += tz; |
985 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
986 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
987 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
988 | |
989 | } |
990 | |
991 | /************************** |
992 | * CALCULATE INTERACTIONS * |
993 | **************************/ |
994 | |
995 | if (rsq11<rcutoff2) |
996 | { |
997 | |
998 | /* REACTION-FIELD ELECTROSTATICS */ |
999 | felec = qq11*(rinv11*rinvsq11-krf2); |
1000 | |
1001 | fscal = felec; |
1002 | |
1003 | /* Calculate temporary vectorial force */ |
1004 | tx = fscal*dx11; |
1005 | ty = fscal*dy11; |
1006 | tz = fscal*dz11; |
1007 | |
1008 | /* Update vectorial force */ |
1009 | fix1 += tx; |
1010 | fiy1 += ty; |
1011 | fiz1 += tz; |
1012 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1013 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1014 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1015 | |
1016 | } |
1017 | |
1018 | /************************** |
1019 | * CALCULATE INTERACTIONS * |
1020 | **************************/ |
1021 | |
1022 | if (rsq12<rcutoff2) |
1023 | { |
1024 | |
1025 | /* REACTION-FIELD ELECTROSTATICS */ |
1026 | felec = qq12*(rinv12*rinvsq12-krf2); |
1027 | |
1028 | fscal = felec; |
1029 | |
1030 | /* Calculate temporary vectorial force */ |
1031 | tx = fscal*dx12; |
1032 | ty = fscal*dy12; |
1033 | tz = fscal*dz12; |
1034 | |
1035 | /* Update vectorial force */ |
1036 | fix1 += tx; |
1037 | fiy1 += ty; |
1038 | fiz1 += tz; |
1039 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1040 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1041 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1042 | |
1043 | } |
1044 | |
1045 | /************************** |
1046 | * CALCULATE INTERACTIONS * |
1047 | **************************/ |
1048 | |
1049 | if (rsq20<rcutoff2) |
1050 | { |
1051 | |
1052 | /* REACTION-FIELD ELECTROSTATICS */ |
1053 | felec = qq20*(rinv20*rinvsq20-krf2); |
1054 | |
1055 | fscal = felec; |
1056 | |
1057 | /* Calculate temporary vectorial force */ |
1058 | tx = fscal*dx20; |
1059 | ty = fscal*dy20; |
1060 | tz = fscal*dz20; |
1061 | |
1062 | /* Update vectorial force */ |
1063 | fix2 += tx; |
1064 | fiy2 += ty; |
1065 | fiz2 += tz; |
1066 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1067 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1068 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1069 | |
1070 | } |
1071 | |
1072 | /************************** |
1073 | * CALCULATE INTERACTIONS * |
1074 | **************************/ |
1075 | |
1076 | if (rsq21<rcutoff2) |
1077 | { |
1078 | |
1079 | /* REACTION-FIELD ELECTROSTATICS */ |
1080 | felec = qq21*(rinv21*rinvsq21-krf2); |
1081 | |
1082 | fscal = felec; |
1083 | |
1084 | /* Calculate temporary vectorial force */ |
1085 | tx = fscal*dx21; |
1086 | ty = fscal*dy21; |
1087 | tz = fscal*dz21; |
1088 | |
1089 | /* Update vectorial force */ |
1090 | fix2 += tx; |
1091 | fiy2 += ty; |
1092 | fiz2 += tz; |
1093 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1094 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1095 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1096 | |
1097 | } |
1098 | |
1099 | /************************** |
1100 | * CALCULATE INTERACTIONS * |
1101 | **************************/ |
1102 | |
1103 | if (rsq22<rcutoff2) |
1104 | { |
1105 | |
1106 | /* REACTION-FIELD ELECTROSTATICS */ |
1107 | felec = qq22*(rinv22*rinvsq22-krf2); |
1108 | |
1109 | fscal = felec; |
1110 | |
1111 | /* Calculate temporary vectorial force */ |
1112 | tx = fscal*dx22; |
1113 | ty = fscal*dy22; |
1114 | tz = fscal*dz22; |
1115 | |
1116 | /* Update vectorial force */ |
1117 | fix2 += tx; |
1118 | fiy2 += ty; |
1119 | fiz2 += tz; |
1120 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1121 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1122 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1123 | |
1124 | } |
1125 | |
1126 | /* Inner loop uses 260 flops */ |
1127 | } |
1128 | /* End of innermost loop */ |
1129 | |
1130 | tx = ty = tz = 0; |
1131 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1132 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1133 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1134 | tx += fix0; |
1135 | ty += fiy0; |
1136 | tz += fiz0; |
1137 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1138 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1139 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1140 | tx += fix1; |
1141 | ty += fiy1; |
1142 | tz += fiz1; |
1143 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1144 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1145 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1146 | tx += fix2; |
1147 | ty += fiy2; |
1148 | tz += fiz2; |
1149 | fshift[i_shift_offset+XX0] += tx; |
1150 | fshift[i_shift_offset+YY1] += ty; |
1151 | fshift[i_shift_offset+ZZ2] += tz; |
1152 | |
1153 | /* Increment number of inner iterations */ |
1154 | inneriter += j_index_end - j_index_start; |
1155 | |
1156 | /* Outer loop uses 30 flops */ |
1157 | } |
1158 | |
1159 | /* Increment number of outer iterations */ |
1160 | outeriter += nri; |
1161 | |
1162 | /* Update outer/inner flops */ |
1163 | |
1164 | 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; |
1165 | } |