File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW3P1_c.c |
Location: | line 412, 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 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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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_ElecCSTab_VdwNone_GeomW3P1_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: None |
53 | * Geometry: Water3-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
81 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
82 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
83 | real velec,felec,velecsum,facel,crf,krf,krf2; |
84 | real *charge; |
85 | int vfitab; |
86 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
87 | real *vftab; |
88 | |
89 | x = xx[0]; |
90 | f = ff[0]; |
91 | |
92 | nri = nlist->nri; |
93 | iinr = nlist->iinr; |
94 | jindex = nlist->jindex; |
95 | jjnr = nlist->jjnr; |
96 | shiftidx = nlist->shift; |
97 | gid = nlist->gid; |
98 | shiftvec = fr->shift_vec[0]; |
99 | fshift = fr->fshift[0]; |
100 | facel = fr->epsfac; |
101 | charge = mdatoms->chargeA; |
102 | |
103 | vftab = kernel_data->table_elec->data; |
104 | vftabscale = kernel_data->table_elec->scale; |
105 | |
106 | /* Setup water-specific parameters */ |
107 | inr = nlist->iinr[0]; |
108 | iq0 = facel*charge[inr+0]; |
109 | iq1 = facel*charge[inr+1]; |
110 | iq2 = facel*charge[inr+2]; |
111 | |
112 | outeriter = 0; |
113 | inneriter = 0; |
114 | |
115 | /* Start outer loop over neighborlists */ |
116 | for(iidx=0; iidx<nri; iidx++) |
117 | { |
118 | /* Load shift vector for this list */ |
119 | i_shift_offset = DIM3*shiftidx[iidx]; |
120 | shX = shiftvec[i_shift_offset+XX0]; |
121 | shY = shiftvec[i_shift_offset+YY1]; |
122 | shZ = shiftvec[i_shift_offset+ZZ2]; |
123 | |
124 | /* Load limits for loop over neighbors */ |
125 | j_index_start = jindex[iidx]; |
126 | j_index_end = jindex[iidx+1]; |
127 | |
128 | /* Get outer coordinate index */ |
129 | inr = iinr[iidx]; |
130 | i_coord_offset = DIM3*inr; |
131 | |
132 | /* Load i particle coords and add shift vector */ |
133 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
134 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
135 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
136 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
137 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
138 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
139 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
140 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
141 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
142 | |
143 | fix0 = 0.0; |
144 | fiy0 = 0.0; |
145 | fiz0 = 0.0; |
146 | fix1 = 0.0; |
147 | fiy1 = 0.0; |
148 | fiz1 = 0.0; |
149 | fix2 = 0.0; |
150 | fiy2 = 0.0; |
151 | fiz2 = 0.0; |
152 | |
153 | /* Reset potential sums */ |
154 | velecsum = 0.0; |
155 | |
156 | /* Start inner kernel loop */ |
157 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
158 | { |
159 | /* Get j neighbor index, and coordinate index */ |
160 | jnr = jjnr[jidx]; |
161 | j_coord_offset = DIM3*jnr; |
162 | |
163 | /* load j atom coordinates */ |
164 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
165 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
166 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
167 | |
168 | /* Calculate displacement vector */ |
169 | dx00 = ix0 - jx0; |
170 | dy00 = iy0 - jy0; |
171 | dz00 = iz0 - jz0; |
172 | dx10 = ix1 - jx0; |
173 | dy10 = iy1 - jy0; |
174 | dz10 = iz1 - jz0; |
175 | dx20 = ix2 - jx0; |
176 | dy20 = iy2 - jy0; |
177 | dz20 = iz2 - jz0; |
178 | |
179 | /* Calculate squared distance and things based on it */ |
180 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
181 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
182 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
183 | |
184 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
185 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
186 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
187 | |
188 | /* Load parameters for j particles */ |
189 | jq0 = charge[jnr+0]; |
190 | |
191 | /************************** |
192 | * CALCULATE INTERACTIONS * |
193 | **************************/ |
194 | |
195 | r00 = rsq00*rinv00; |
196 | |
197 | qq00 = iq0*jq0; |
198 | |
199 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
200 | rt = r00*vftabscale; |
201 | vfitab = rt; |
202 | vfeps = rt-vfitab; |
203 | vfitab = 1*4*vfitab; |
204 | |
205 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
206 | Y = vftab[vfitab]; |
207 | F = vftab[vfitab+1]; |
208 | Geps = vfeps*vftab[vfitab+2]; |
209 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
210 | Fp = F+Geps+Heps2; |
211 | VV = Y+vfeps*Fp; |
212 | velec = qq00*VV; |
213 | FF = Fp+Geps+2.0*Heps2; |
214 | felec = -qq00*FF*vftabscale*rinv00; |
215 | |
216 | /* Update potential sums from outer loop */ |
217 | velecsum += velec; |
218 | |
219 | fscal = felec; |
220 | |
221 | /* Calculate temporary vectorial force */ |
222 | tx = fscal*dx00; |
223 | ty = fscal*dy00; |
224 | tz = fscal*dz00; |
225 | |
226 | /* Update vectorial force */ |
227 | fix0 += tx; |
228 | fiy0 += ty; |
229 | fiz0 += tz; |
230 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
231 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
232 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
233 | |
234 | /************************** |
235 | * CALCULATE INTERACTIONS * |
236 | **************************/ |
237 | |
238 | r10 = rsq10*rinv10; |
239 | |
240 | qq10 = iq1*jq0; |
241 | |
242 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
243 | rt = r10*vftabscale; |
244 | vfitab = rt; |
245 | vfeps = rt-vfitab; |
246 | vfitab = 1*4*vfitab; |
247 | |
248 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
249 | Y = vftab[vfitab]; |
250 | F = vftab[vfitab+1]; |
251 | Geps = vfeps*vftab[vfitab+2]; |
252 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
253 | Fp = F+Geps+Heps2; |
254 | VV = Y+vfeps*Fp; |
255 | velec = qq10*VV; |
256 | FF = Fp+Geps+2.0*Heps2; |
257 | felec = -qq10*FF*vftabscale*rinv10; |
258 | |
259 | /* Update potential sums from outer loop */ |
260 | velecsum += velec; |
261 | |
262 | fscal = felec; |
263 | |
264 | /* Calculate temporary vectorial force */ |
265 | tx = fscal*dx10; |
266 | ty = fscal*dy10; |
267 | tz = fscal*dz10; |
268 | |
269 | /* Update vectorial force */ |
270 | fix1 += tx; |
271 | fiy1 += ty; |
272 | fiz1 += tz; |
273 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
274 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
275 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
276 | |
277 | /************************** |
278 | * CALCULATE INTERACTIONS * |
279 | **************************/ |
280 | |
281 | r20 = rsq20*rinv20; |
282 | |
283 | qq20 = iq2*jq0; |
284 | |
285 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
286 | rt = r20*vftabscale; |
287 | vfitab = rt; |
288 | vfeps = rt-vfitab; |
289 | vfitab = 1*4*vfitab; |
290 | |
291 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
292 | Y = vftab[vfitab]; |
293 | F = vftab[vfitab+1]; |
294 | Geps = vfeps*vftab[vfitab+2]; |
295 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
296 | Fp = F+Geps+Heps2; |
297 | VV = Y+vfeps*Fp; |
298 | velec = qq20*VV; |
299 | FF = Fp+Geps+2.0*Heps2; |
300 | felec = -qq20*FF*vftabscale*rinv20; |
301 | |
302 | /* Update potential sums from outer loop */ |
303 | velecsum += velec; |
304 | |
305 | fscal = felec; |
306 | |
307 | /* Calculate temporary vectorial force */ |
308 | tx = fscal*dx20; |
309 | ty = fscal*dy20; |
310 | tz = fscal*dz20; |
311 | |
312 | /* Update vectorial force */ |
313 | fix2 += tx; |
314 | fiy2 += ty; |
315 | fiz2 += tz; |
316 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
317 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
318 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
319 | |
320 | /* Inner loop uses 126 flops */ |
321 | } |
322 | /* End of innermost loop */ |
323 | |
324 | tx = ty = tz = 0; |
325 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
326 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
327 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
328 | tx += fix0; |
329 | ty += fiy0; |
330 | tz += fiz0; |
331 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
332 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
333 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
334 | tx += fix1; |
335 | ty += fiy1; |
336 | tz += fiz1; |
337 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
338 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
339 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
340 | tx += fix2; |
341 | ty += fiy2; |
342 | tz += fiz2; |
343 | fshift[i_shift_offset+XX0] += tx; |
344 | fshift[i_shift_offset+YY1] += ty; |
345 | fshift[i_shift_offset+ZZ2] += tz; |
346 | |
347 | ggid = gid[iidx]; |
348 | /* Update potential energies */ |
349 | kernel_data->energygrp_elec[ggid] += velecsum; |
350 | |
351 | /* Increment number of inner iterations */ |
352 | inneriter += j_index_end - j_index_start; |
353 | |
354 | /* Outer loop uses 31 flops */ |
355 | } |
356 | |
357 | /* Increment number of outer iterations */ |
358 | outeriter += nri; |
359 | |
360 | /* Update outer/inner flops */ |
361 | |
362 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*126)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*31 + inneriter *126; |
363 | } |
364 | /* |
365 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_c |
366 | * Electrostatics interaction: CubicSplineTable |
367 | * VdW interaction: None |
368 | * Geometry: Water3-Particle |
369 | * Calculate force/pot: Force |
370 | */ |
371 | void |
372 | nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_c |
373 | (t_nblist * gmx_restrict__restrict nlist, |
374 | rvec * gmx_restrict__restrict xx, |
375 | rvec * gmx_restrict__restrict ff, |
376 | t_forcerec * gmx_restrict__restrict fr, |
377 | t_mdatoms * gmx_restrict__restrict mdatoms, |
378 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
379 | t_nrnb * gmx_restrict__restrict nrnb) |
380 | { |
381 | int i_shift_offset,i_coord_offset,j_coord_offset; |
382 | int j_index_start,j_index_end; |
383 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
384 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
385 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
386 | real *shiftvec,*fshift,*x,*f; |
387 | int vdwioffset0; |
388 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
389 | int vdwioffset1; |
390 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
391 | int vdwioffset2; |
392 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
393 | int vdwjidx0; |
394 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
395 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
396 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
397 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
398 | real velec,felec,velecsum,facel,crf,krf,krf2; |
399 | real *charge; |
400 | int vfitab; |
401 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
402 | real *vftab; |
403 | |
404 | x = xx[0]; |
405 | f = ff[0]; |
406 | |
407 | nri = nlist->nri; |
408 | iinr = nlist->iinr; |
409 | jindex = nlist->jindex; |
410 | jjnr = nlist->jjnr; |
411 | shiftidx = nlist->shift; |
412 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
413 | shiftvec = fr->shift_vec[0]; |
414 | fshift = fr->fshift[0]; |
415 | facel = fr->epsfac; |
416 | charge = mdatoms->chargeA; |
417 | |
418 | vftab = kernel_data->table_elec->data; |
419 | vftabscale = kernel_data->table_elec->scale; |
420 | |
421 | /* Setup water-specific parameters */ |
422 | inr = nlist->iinr[0]; |
423 | iq0 = facel*charge[inr+0]; |
424 | iq1 = facel*charge[inr+1]; |
425 | iq2 = facel*charge[inr+2]; |
426 | |
427 | outeriter = 0; |
428 | inneriter = 0; |
429 | |
430 | /* Start outer loop over neighborlists */ |
431 | for(iidx=0; iidx<nri; iidx++) |
432 | { |
433 | /* Load shift vector for this list */ |
434 | i_shift_offset = DIM3*shiftidx[iidx]; |
435 | shX = shiftvec[i_shift_offset+XX0]; |
436 | shY = shiftvec[i_shift_offset+YY1]; |
437 | shZ = shiftvec[i_shift_offset+ZZ2]; |
438 | |
439 | /* Load limits for loop over neighbors */ |
440 | j_index_start = jindex[iidx]; |
441 | j_index_end = jindex[iidx+1]; |
442 | |
443 | /* Get outer coordinate index */ |
444 | inr = iinr[iidx]; |
445 | i_coord_offset = DIM3*inr; |
446 | |
447 | /* Load i particle coords and add shift vector */ |
448 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
449 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
450 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
451 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
452 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
453 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
454 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
455 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
456 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
457 | |
458 | fix0 = 0.0; |
459 | fiy0 = 0.0; |
460 | fiz0 = 0.0; |
461 | fix1 = 0.0; |
462 | fiy1 = 0.0; |
463 | fiz1 = 0.0; |
464 | fix2 = 0.0; |
465 | fiy2 = 0.0; |
466 | fiz2 = 0.0; |
467 | |
468 | /* Start inner kernel loop */ |
469 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
470 | { |
471 | /* Get j neighbor index, and coordinate index */ |
472 | jnr = jjnr[jidx]; |
473 | j_coord_offset = DIM3*jnr; |
474 | |
475 | /* load j atom coordinates */ |
476 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
477 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
478 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
479 | |
480 | /* Calculate displacement vector */ |
481 | dx00 = ix0 - jx0; |
482 | dy00 = iy0 - jy0; |
483 | dz00 = iz0 - jz0; |
484 | dx10 = ix1 - jx0; |
485 | dy10 = iy1 - jy0; |
486 | dz10 = iz1 - jz0; |
487 | dx20 = ix2 - jx0; |
488 | dy20 = iy2 - jy0; |
489 | dz20 = iz2 - jz0; |
490 | |
491 | /* Calculate squared distance and things based on it */ |
492 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
493 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
494 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
495 | |
496 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
497 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
498 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
499 | |
500 | /* Load parameters for j particles */ |
501 | jq0 = charge[jnr+0]; |
502 | |
503 | /************************** |
504 | * CALCULATE INTERACTIONS * |
505 | **************************/ |
506 | |
507 | r00 = rsq00*rinv00; |
508 | |
509 | qq00 = iq0*jq0; |
510 | |
511 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
512 | rt = r00*vftabscale; |
513 | vfitab = rt; |
514 | vfeps = rt-vfitab; |
515 | vfitab = 1*4*vfitab; |
516 | |
517 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
518 | F = vftab[vfitab+1]; |
519 | Geps = vfeps*vftab[vfitab+2]; |
520 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
521 | Fp = F+Geps+Heps2; |
522 | FF = Fp+Geps+2.0*Heps2; |
523 | felec = -qq00*FF*vftabscale*rinv00; |
524 | |
525 | fscal = felec; |
526 | |
527 | /* Calculate temporary vectorial force */ |
528 | tx = fscal*dx00; |
529 | ty = fscal*dy00; |
530 | tz = fscal*dz00; |
531 | |
532 | /* Update vectorial force */ |
533 | fix0 += tx; |
534 | fiy0 += ty; |
535 | fiz0 += tz; |
536 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
537 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
538 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
539 | |
540 | /************************** |
541 | * CALCULATE INTERACTIONS * |
542 | **************************/ |
543 | |
544 | r10 = rsq10*rinv10; |
545 | |
546 | qq10 = iq1*jq0; |
547 | |
548 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
549 | rt = r10*vftabscale; |
550 | vfitab = rt; |
551 | vfeps = rt-vfitab; |
552 | vfitab = 1*4*vfitab; |
553 | |
554 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
555 | F = vftab[vfitab+1]; |
556 | Geps = vfeps*vftab[vfitab+2]; |
557 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
558 | Fp = F+Geps+Heps2; |
559 | FF = Fp+Geps+2.0*Heps2; |
560 | felec = -qq10*FF*vftabscale*rinv10; |
561 | |
562 | fscal = felec; |
563 | |
564 | /* Calculate temporary vectorial force */ |
565 | tx = fscal*dx10; |
566 | ty = fscal*dy10; |
567 | tz = fscal*dz10; |
568 | |
569 | /* Update vectorial force */ |
570 | fix1 += tx; |
571 | fiy1 += ty; |
572 | fiz1 += tz; |
573 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
574 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
575 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
576 | |
577 | /************************** |
578 | * CALCULATE INTERACTIONS * |
579 | **************************/ |
580 | |
581 | r20 = rsq20*rinv20; |
582 | |
583 | qq20 = iq2*jq0; |
584 | |
585 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
586 | rt = r20*vftabscale; |
587 | vfitab = rt; |
588 | vfeps = rt-vfitab; |
589 | vfitab = 1*4*vfitab; |
590 | |
591 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
592 | F = vftab[vfitab+1]; |
593 | Geps = vfeps*vftab[vfitab+2]; |
594 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
595 | Fp = F+Geps+Heps2; |
596 | FF = Fp+Geps+2.0*Heps2; |
597 | felec = -qq20*FF*vftabscale*rinv20; |
598 | |
599 | fscal = felec; |
600 | |
601 | /* Calculate temporary vectorial force */ |
602 | tx = fscal*dx20; |
603 | ty = fscal*dy20; |
604 | tz = fscal*dz20; |
605 | |
606 | /* Update vectorial force */ |
607 | fix2 += tx; |
608 | fiy2 += ty; |
609 | fiz2 += tz; |
610 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
611 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
612 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
613 | |
614 | /* Inner loop uses 114 flops */ |
615 | } |
616 | /* End of innermost loop */ |
617 | |
618 | tx = ty = tz = 0; |
619 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
620 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
621 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
622 | tx += fix0; |
623 | ty += fiy0; |
624 | tz += fiz0; |
625 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
626 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
627 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
628 | tx += fix1; |
629 | ty += fiy1; |
630 | tz += fiz1; |
631 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
632 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
633 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
634 | tx += fix2; |
635 | ty += fiy2; |
636 | tz += fiz2; |
637 | fshift[i_shift_offset+XX0] += tx; |
638 | fshift[i_shift_offset+YY1] += ty; |
639 | fshift[i_shift_offset+ZZ2] += tz; |
640 | |
641 | /* Increment number of inner iterations */ |
642 | inneriter += j_index_end - j_index_start; |
643 | |
644 | /* Outer loop uses 30 flops */ |
645 | } |
646 | |
647 | /* Increment number of outer iterations */ |
648 | outeriter += nri; |
649 | |
650 | /* Update outer/inner flops */ |
651 | |
652 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*114)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*30 + inneriter *114; |
653 | } |