File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW3W3_c.c |
Location: | line 718, 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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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_ElecCSTab_VdwNone_GeomW3W3_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: None |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwNone_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 vfitab; |
96 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
97 | real *vftab; |
98 | |
99 | x = xx[0]; |
100 | f = ff[0]; |
101 | |
102 | nri = nlist->nri; |
103 | iinr = nlist->iinr; |
104 | jindex = nlist->jindex; |
105 | jjnr = nlist->jjnr; |
106 | shiftidx = nlist->shift; |
107 | gid = nlist->gid; |
108 | shiftvec = fr->shift_vec[0]; |
109 | fshift = fr->fshift[0]; |
110 | facel = fr->epsfac; |
111 | charge = mdatoms->chargeA; |
112 | |
113 | vftab = kernel_data->table_elec->data; |
114 | vftabscale = kernel_data->table_elec->scale; |
115 | |
116 | /* Setup water-specific parameters */ |
117 | inr = nlist->iinr[0]; |
118 | iq0 = facel*charge[inr+0]; |
119 | iq1 = facel*charge[inr+1]; |
120 | iq2 = facel*charge[inr+2]; |
121 | |
122 | jq0 = charge[inr+0]; |
123 | jq1 = charge[inr+1]; |
124 | jq2 = charge[inr+2]; |
125 | qq00 = iq0*jq0; |
126 | qq01 = iq0*jq1; |
127 | qq02 = iq0*jq2; |
128 | qq10 = iq1*jq0; |
129 | qq11 = iq1*jq1; |
130 | qq12 = iq1*jq2; |
131 | qq20 = iq2*jq0; |
132 | qq21 = iq2*jq1; |
133 | qq22 = iq2*jq2; |
134 | |
135 | outeriter = 0; |
136 | inneriter = 0; |
137 | |
138 | /* Start outer loop over neighborlists */ |
139 | for(iidx=0; iidx<nri; iidx++) |
140 | { |
141 | /* Load shift vector for this list */ |
142 | i_shift_offset = DIM3*shiftidx[iidx]; |
143 | shX = shiftvec[i_shift_offset+XX0]; |
144 | shY = shiftvec[i_shift_offset+YY1]; |
145 | shZ = shiftvec[i_shift_offset+ZZ2]; |
146 | |
147 | /* Load limits for loop over neighbors */ |
148 | j_index_start = jindex[iidx]; |
149 | j_index_end = jindex[iidx+1]; |
150 | |
151 | /* Get outer coordinate index */ |
152 | inr = iinr[iidx]; |
153 | i_coord_offset = DIM3*inr; |
154 | |
155 | /* Load i particle coords and add shift vector */ |
156 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
157 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
158 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
159 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
160 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
161 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
162 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
163 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
164 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
165 | |
166 | fix0 = 0.0; |
167 | fiy0 = 0.0; |
168 | fiz0 = 0.0; |
169 | fix1 = 0.0; |
170 | fiy1 = 0.0; |
171 | fiz1 = 0.0; |
172 | fix2 = 0.0; |
173 | fiy2 = 0.0; |
174 | fiz2 = 0.0; |
175 | |
176 | /* Reset potential sums */ |
177 | velecsum = 0.0; |
178 | |
179 | /* Start inner kernel loop */ |
180 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
181 | { |
182 | /* Get j neighbor index, and coordinate index */ |
183 | jnr = jjnr[jidx]; |
184 | j_coord_offset = DIM3*jnr; |
185 | |
186 | /* load j atom coordinates */ |
187 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
188 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
189 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
190 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
191 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
192 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
193 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
194 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
195 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
196 | |
197 | /* Calculate displacement vector */ |
198 | dx00 = ix0 - jx0; |
199 | dy00 = iy0 - jy0; |
200 | dz00 = iz0 - jz0; |
201 | dx01 = ix0 - jx1; |
202 | dy01 = iy0 - jy1; |
203 | dz01 = iz0 - jz1; |
204 | dx02 = ix0 - jx2; |
205 | dy02 = iy0 - jy2; |
206 | dz02 = iz0 - jz2; |
207 | dx10 = ix1 - jx0; |
208 | dy10 = iy1 - jy0; |
209 | dz10 = iz1 - jz0; |
210 | dx11 = ix1 - jx1; |
211 | dy11 = iy1 - jy1; |
212 | dz11 = iz1 - jz1; |
213 | dx12 = ix1 - jx2; |
214 | dy12 = iy1 - jy2; |
215 | dz12 = iz1 - jz2; |
216 | dx20 = ix2 - jx0; |
217 | dy20 = iy2 - jy0; |
218 | dz20 = iz2 - jz0; |
219 | dx21 = ix2 - jx1; |
220 | dy21 = iy2 - jy1; |
221 | dz21 = iz2 - jz1; |
222 | dx22 = ix2 - jx2; |
223 | dy22 = iy2 - jy2; |
224 | dz22 = iz2 - jz2; |
225 | |
226 | /* Calculate squared distance and things based on it */ |
227 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
228 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
229 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
230 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
231 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
232 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
233 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
234 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
235 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
236 | |
237 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
238 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
239 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
240 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
241 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
242 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
243 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
244 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
245 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
246 | |
247 | /************************** |
248 | * CALCULATE INTERACTIONS * |
249 | **************************/ |
250 | |
251 | r00 = rsq00*rinv00; |
252 | |
253 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
254 | rt = r00*vftabscale; |
255 | vfitab = rt; |
256 | vfeps = rt-vfitab; |
257 | vfitab = 1*4*vfitab; |
258 | |
259 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
260 | Y = vftab[vfitab]; |
261 | F = vftab[vfitab+1]; |
262 | Geps = vfeps*vftab[vfitab+2]; |
263 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
264 | Fp = F+Geps+Heps2; |
265 | VV = Y+vfeps*Fp; |
266 | velec = qq00*VV; |
267 | FF = Fp+Geps+2.0*Heps2; |
268 | felec = -qq00*FF*vftabscale*rinv00; |
269 | |
270 | /* Update potential sums from outer loop */ |
271 | velecsum += velec; |
272 | |
273 | fscal = felec; |
274 | |
275 | /* Calculate temporary vectorial force */ |
276 | tx = fscal*dx00; |
277 | ty = fscal*dy00; |
278 | tz = fscal*dz00; |
279 | |
280 | /* Update vectorial force */ |
281 | fix0 += tx; |
282 | fiy0 += ty; |
283 | fiz0 += tz; |
284 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
285 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
286 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
287 | |
288 | /************************** |
289 | * CALCULATE INTERACTIONS * |
290 | **************************/ |
291 | |
292 | r01 = rsq01*rinv01; |
293 | |
294 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
295 | rt = r01*vftabscale; |
296 | vfitab = rt; |
297 | vfeps = rt-vfitab; |
298 | vfitab = 1*4*vfitab; |
299 | |
300 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
301 | Y = vftab[vfitab]; |
302 | F = vftab[vfitab+1]; |
303 | Geps = vfeps*vftab[vfitab+2]; |
304 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
305 | Fp = F+Geps+Heps2; |
306 | VV = Y+vfeps*Fp; |
307 | velec = qq01*VV; |
308 | FF = Fp+Geps+2.0*Heps2; |
309 | felec = -qq01*FF*vftabscale*rinv01; |
310 | |
311 | /* Update potential sums from outer loop */ |
312 | velecsum += velec; |
313 | |
314 | fscal = felec; |
315 | |
316 | /* Calculate temporary vectorial force */ |
317 | tx = fscal*dx01; |
318 | ty = fscal*dy01; |
319 | tz = fscal*dz01; |
320 | |
321 | /* Update vectorial force */ |
322 | fix0 += tx; |
323 | fiy0 += ty; |
324 | fiz0 += tz; |
325 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
326 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
327 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
328 | |
329 | /************************** |
330 | * CALCULATE INTERACTIONS * |
331 | **************************/ |
332 | |
333 | r02 = rsq02*rinv02; |
334 | |
335 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
336 | rt = r02*vftabscale; |
337 | vfitab = rt; |
338 | vfeps = rt-vfitab; |
339 | vfitab = 1*4*vfitab; |
340 | |
341 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
342 | Y = vftab[vfitab]; |
343 | F = vftab[vfitab+1]; |
344 | Geps = vfeps*vftab[vfitab+2]; |
345 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
346 | Fp = F+Geps+Heps2; |
347 | VV = Y+vfeps*Fp; |
348 | velec = qq02*VV; |
349 | FF = Fp+Geps+2.0*Heps2; |
350 | felec = -qq02*FF*vftabscale*rinv02; |
351 | |
352 | /* Update potential sums from outer loop */ |
353 | velecsum += velec; |
354 | |
355 | fscal = felec; |
356 | |
357 | /* Calculate temporary vectorial force */ |
358 | tx = fscal*dx02; |
359 | ty = fscal*dy02; |
360 | tz = fscal*dz02; |
361 | |
362 | /* Update vectorial force */ |
363 | fix0 += tx; |
364 | fiy0 += ty; |
365 | fiz0 += tz; |
366 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
367 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
368 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
369 | |
370 | /************************** |
371 | * CALCULATE INTERACTIONS * |
372 | **************************/ |
373 | |
374 | r10 = rsq10*rinv10; |
375 | |
376 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
377 | rt = r10*vftabscale; |
378 | vfitab = rt; |
379 | vfeps = rt-vfitab; |
380 | vfitab = 1*4*vfitab; |
381 | |
382 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
383 | Y = vftab[vfitab]; |
384 | F = vftab[vfitab+1]; |
385 | Geps = vfeps*vftab[vfitab+2]; |
386 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
387 | Fp = F+Geps+Heps2; |
388 | VV = Y+vfeps*Fp; |
389 | velec = qq10*VV; |
390 | FF = Fp+Geps+2.0*Heps2; |
391 | felec = -qq10*FF*vftabscale*rinv10; |
392 | |
393 | /* Update potential sums from outer loop */ |
394 | velecsum += velec; |
395 | |
396 | fscal = felec; |
397 | |
398 | /* Calculate temporary vectorial force */ |
399 | tx = fscal*dx10; |
400 | ty = fscal*dy10; |
401 | tz = fscal*dz10; |
402 | |
403 | /* Update vectorial force */ |
404 | fix1 += tx; |
405 | fiy1 += ty; |
406 | fiz1 += tz; |
407 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
408 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
409 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
410 | |
411 | /************************** |
412 | * CALCULATE INTERACTIONS * |
413 | **************************/ |
414 | |
415 | r11 = rsq11*rinv11; |
416 | |
417 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
418 | rt = r11*vftabscale; |
419 | vfitab = rt; |
420 | vfeps = rt-vfitab; |
421 | vfitab = 1*4*vfitab; |
422 | |
423 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
424 | Y = vftab[vfitab]; |
425 | F = vftab[vfitab+1]; |
426 | Geps = vfeps*vftab[vfitab+2]; |
427 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
428 | Fp = F+Geps+Heps2; |
429 | VV = Y+vfeps*Fp; |
430 | velec = qq11*VV; |
431 | FF = Fp+Geps+2.0*Heps2; |
432 | felec = -qq11*FF*vftabscale*rinv11; |
433 | |
434 | /* Update potential sums from outer loop */ |
435 | velecsum += velec; |
436 | |
437 | fscal = felec; |
438 | |
439 | /* Calculate temporary vectorial force */ |
440 | tx = fscal*dx11; |
441 | ty = fscal*dy11; |
442 | tz = fscal*dz11; |
443 | |
444 | /* Update vectorial force */ |
445 | fix1 += tx; |
446 | fiy1 += ty; |
447 | fiz1 += tz; |
448 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
449 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
450 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
451 | |
452 | /************************** |
453 | * CALCULATE INTERACTIONS * |
454 | **************************/ |
455 | |
456 | r12 = rsq12*rinv12; |
457 | |
458 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
459 | rt = r12*vftabscale; |
460 | vfitab = rt; |
461 | vfeps = rt-vfitab; |
462 | vfitab = 1*4*vfitab; |
463 | |
464 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
465 | Y = vftab[vfitab]; |
466 | F = vftab[vfitab+1]; |
467 | Geps = vfeps*vftab[vfitab+2]; |
468 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
469 | Fp = F+Geps+Heps2; |
470 | VV = Y+vfeps*Fp; |
471 | velec = qq12*VV; |
472 | FF = Fp+Geps+2.0*Heps2; |
473 | felec = -qq12*FF*vftabscale*rinv12; |
474 | |
475 | /* Update potential sums from outer loop */ |
476 | velecsum += velec; |
477 | |
478 | fscal = felec; |
479 | |
480 | /* Calculate temporary vectorial force */ |
481 | tx = fscal*dx12; |
482 | ty = fscal*dy12; |
483 | tz = fscal*dz12; |
484 | |
485 | /* Update vectorial force */ |
486 | fix1 += tx; |
487 | fiy1 += ty; |
488 | fiz1 += tz; |
489 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
490 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
491 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
492 | |
493 | /************************** |
494 | * CALCULATE INTERACTIONS * |
495 | **************************/ |
496 | |
497 | r20 = rsq20*rinv20; |
498 | |
499 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
500 | rt = r20*vftabscale; |
501 | vfitab = rt; |
502 | vfeps = rt-vfitab; |
503 | vfitab = 1*4*vfitab; |
504 | |
505 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
506 | Y = vftab[vfitab]; |
507 | F = vftab[vfitab+1]; |
508 | Geps = vfeps*vftab[vfitab+2]; |
509 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
510 | Fp = F+Geps+Heps2; |
511 | VV = Y+vfeps*Fp; |
512 | velec = qq20*VV; |
513 | FF = Fp+Geps+2.0*Heps2; |
514 | felec = -qq20*FF*vftabscale*rinv20; |
515 | |
516 | /* Update potential sums from outer loop */ |
517 | velecsum += velec; |
518 | |
519 | fscal = felec; |
520 | |
521 | /* Calculate temporary vectorial force */ |
522 | tx = fscal*dx20; |
523 | ty = fscal*dy20; |
524 | tz = fscal*dz20; |
525 | |
526 | /* Update vectorial force */ |
527 | fix2 += tx; |
528 | fiy2 += ty; |
529 | fiz2 += tz; |
530 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
531 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
532 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
533 | |
534 | /************************** |
535 | * CALCULATE INTERACTIONS * |
536 | **************************/ |
537 | |
538 | r21 = rsq21*rinv21; |
539 | |
540 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
541 | rt = r21*vftabscale; |
542 | vfitab = rt; |
543 | vfeps = rt-vfitab; |
544 | vfitab = 1*4*vfitab; |
545 | |
546 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
547 | Y = vftab[vfitab]; |
548 | F = vftab[vfitab+1]; |
549 | Geps = vfeps*vftab[vfitab+2]; |
550 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
551 | Fp = F+Geps+Heps2; |
552 | VV = Y+vfeps*Fp; |
553 | velec = qq21*VV; |
554 | FF = Fp+Geps+2.0*Heps2; |
555 | felec = -qq21*FF*vftabscale*rinv21; |
556 | |
557 | /* Update potential sums from outer loop */ |
558 | velecsum += velec; |
559 | |
560 | fscal = felec; |
561 | |
562 | /* Calculate temporary vectorial force */ |
563 | tx = fscal*dx21; |
564 | ty = fscal*dy21; |
565 | tz = fscal*dz21; |
566 | |
567 | /* Update vectorial force */ |
568 | fix2 += tx; |
569 | fiy2 += ty; |
570 | fiz2 += tz; |
571 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
572 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
573 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
574 | |
575 | /************************** |
576 | * CALCULATE INTERACTIONS * |
577 | **************************/ |
578 | |
579 | r22 = rsq22*rinv22; |
580 | |
581 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
582 | rt = r22*vftabscale; |
583 | vfitab = rt; |
584 | vfeps = rt-vfitab; |
585 | vfitab = 1*4*vfitab; |
586 | |
587 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
588 | Y = vftab[vfitab]; |
589 | F = vftab[vfitab+1]; |
590 | Geps = vfeps*vftab[vfitab+2]; |
591 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
592 | Fp = F+Geps+Heps2; |
593 | VV = Y+vfeps*Fp; |
594 | velec = qq22*VV; |
595 | FF = Fp+Geps+2.0*Heps2; |
596 | felec = -qq22*FF*vftabscale*rinv22; |
597 | |
598 | /* Update potential sums from outer loop */ |
599 | velecsum += velec; |
600 | |
601 | fscal = felec; |
602 | |
603 | /* Calculate temporary vectorial force */ |
604 | tx = fscal*dx22; |
605 | ty = fscal*dy22; |
606 | tz = fscal*dz22; |
607 | |
608 | /* Update vectorial force */ |
609 | fix2 += tx; |
610 | fiy2 += ty; |
611 | fiz2 += tz; |
612 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
613 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
614 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
615 | |
616 | /* Inner loop uses 369 flops */ |
617 | } |
618 | /* End of innermost loop */ |
619 | |
620 | tx = ty = tz = 0; |
621 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
622 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
623 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
624 | tx += fix0; |
625 | ty += fiy0; |
626 | tz += fiz0; |
627 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
628 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
629 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
630 | tx += fix1; |
631 | ty += fiy1; |
632 | tz += fiz1; |
633 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
634 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
635 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
636 | tx += fix2; |
637 | ty += fiy2; |
638 | tz += fiz2; |
639 | fshift[i_shift_offset+XX0] += tx; |
640 | fshift[i_shift_offset+YY1] += ty; |
641 | fshift[i_shift_offset+ZZ2] += tz; |
642 | |
643 | ggid = gid[iidx]; |
644 | /* Update potential energies */ |
645 | kernel_data->energygrp_elec[ggid] += velecsum; |
646 | |
647 | /* Increment number of inner iterations */ |
648 | inneriter += j_index_end - j_index_start; |
649 | |
650 | /* Outer loop uses 31 flops */ |
651 | } |
652 | |
653 | /* Increment number of outer iterations */ |
654 | outeriter += nri; |
655 | |
656 | /* Update outer/inner flops */ |
657 | |
658 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*31 + inneriter *369; |
659 | } |
660 | /* |
661 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c |
662 | * Electrostatics interaction: CubicSplineTable |
663 | * VdW interaction: None |
664 | * Geometry: Water3-Water3 |
665 | * Calculate force/pot: Force |
666 | */ |
667 | void |
668 | nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c |
669 | (t_nblist * gmx_restrict__restrict nlist, |
670 | rvec * gmx_restrict__restrict xx, |
671 | rvec * gmx_restrict__restrict ff, |
672 | t_forcerec * gmx_restrict__restrict fr, |
673 | t_mdatoms * gmx_restrict__restrict mdatoms, |
674 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
675 | t_nrnb * gmx_restrict__restrict nrnb) |
676 | { |
677 | int i_shift_offset,i_coord_offset,j_coord_offset; |
678 | int j_index_start,j_index_end; |
679 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
680 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
681 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
682 | real *shiftvec,*fshift,*x,*f; |
683 | int vdwioffset0; |
684 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
685 | int vdwioffset1; |
686 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
687 | int vdwioffset2; |
688 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
689 | int vdwjidx0; |
690 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
691 | int vdwjidx1; |
692 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
693 | int vdwjidx2; |
694 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
695 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
696 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
697 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
698 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
699 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
700 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
701 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
702 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
703 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
704 | real velec,felec,velecsum,facel,crf,krf,krf2; |
705 | real *charge; |
706 | int vfitab; |
707 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
708 | real *vftab; |
709 | |
710 | x = xx[0]; |
711 | f = ff[0]; |
712 | |
713 | nri = nlist->nri; |
714 | iinr = nlist->iinr; |
715 | jindex = nlist->jindex; |
716 | jjnr = nlist->jjnr; |
717 | shiftidx = nlist->shift; |
718 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
719 | shiftvec = fr->shift_vec[0]; |
720 | fshift = fr->fshift[0]; |
721 | facel = fr->epsfac; |
722 | charge = mdatoms->chargeA; |
723 | |
724 | vftab = kernel_data->table_elec->data; |
725 | vftabscale = kernel_data->table_elec->scale; |
726 | |
727 | /* Setup water-specific parameters */ |
728 | inr = nlist->iinr[0]; |
729 | iq0 = facel*charge[inr+0]; |
730 | iq1 = facel*charge[inr+1]; |
731 | iq2 = facel*charge[inr+2]; |
732 | |
733 | jq0 = charge[inr+0]; |
734 | jq1 = charge[inr+1]; |
735 | jq2 = charge[inr+2]; |
736 | qq00 = iq0*jq0; |
737 | qq01 = iq0*jq1; |
738 | qq02 = iq0*jq2; |
739 | qq10 = iq1*jq0; |
740 | qq11 = iq1*jq1; |
741 | qq12 = iq1*jq2; |
742 | qq20 = iq2*jq0; |
743 | qq21 = iq2*jq1; |
744 | qq22 = iq2*jq2; |
745 | |
746 | outeriter = 0; |
747 | inneriter = 0; |
748 | |
749 | /* Start outer loop over neighborlists */ |
750 | for(iidx=0; iidx<nri; iidx++) |
751 | { |
752 | /* Load shift vector for this list */ |
753 | i_shift_offset = DIM3*shiftidx[iidx]; |
754 | shX = shiftvec[i_shift_offset+XX0]; |
755 | shY = shiftvec[i_shift_offset+YY1]; |
756 | shZ = shiftvec[i_shift_offset+ZZ2]; |
757 | |
758 | /* Load limits for loop over neighbors */ |
759 | j_index_start = jindex[iidx]; |
760 | j_index_end = jindex[iidx+1]; |
761 | |
762 | /* Get outer coordinate index */ |
763 | inr = iinr[iidx]; |
764 | i_coord_offset = DIM3*inr; |
765 | |
766 | /* Load i particle coords and add shift vector */ |
767 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
768 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
769 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
770 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
771 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
772 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
773 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
774 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
775 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
776 | |
777 | fix0 = 0.0; |
778 | fiy0 = 0.0; |
779 | fiz0 = 0.0; |
780 | fix1 = 0.0; |
781 | fiy1 = 0.0; |
782 | fiz1 = 0.0; |
783 | fix2 = 0.0; |
784 | fiy2 = 0.0; |
785 | fiz2 = 0.0; |
786 | |
787 | /* Start inner kernel loop */ |
788 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
789 | { |
790 | /* Get j neighbor index, and coordinate index */ |
791 | jnr = jjnr[jidx]; |
792 | j_coord_offset = DIM3*jnr; |
793 | |
794 | /* load j atom coordinates */ |
795 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
796 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
797 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
798 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
799 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
800 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
801 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
802 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
803 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
804 | |
805 | /* Calculate displacement vector */ |
806 | dx00 = ix0 - jx0; |
807 | dy00 = iy0 - jy0; |
808 | dz00 = iz0 - jz0; |
809 | dx01 = ix0 - jx1; |
810 | dy01 = iy0 - jy1; |
811 | dz01 = iz0 - jz1; |
812 | dx02 = ix0 - jx2; |
813 | dy02 = iy0 - jy2; |
814 | dz02 = iz0 - jz2; |
815 | dx10 = ix1 - jx0; |
816 | dy10 = iy1 - jy0; |
817 | dz10 = iz1 - jz0; |
818 | dx11 = ix1 - jx1; |
819 | dy11 = iy1 - jy1; |
820 | dz11 = iz1 - jz1; |
821 | dx12 = ix1 - jx2; |
822 | dy12 = iy1 - jy2; |
823 | dz12 = iz1 - jz2; |
824 | dx20 = ix2 - jx0; |
825 | dy20 = iy2 - jy0; |
826 | dz20 = iz2 - jz0; |
827 | dx21 = ix2 - jx1; |
828 | dy21 = iy2 - jy1; |
829 | dz21 = iz2 - jz1; |
830 | dx22 = ix2 - jx2; |
831 | dy22 = iy2 - jy2; |
832 | dz22 = iz2 - jz2; |
833 | |
834 | /* Calculate squared distance and things based on it */ |
835 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
836 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
837 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
838 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
839 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
840 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
841 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
842 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
843 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
844 | |
845 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
846 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
847 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
848 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
849 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
850 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
851 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
852 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
853 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
854 | |
855 | /************************** |
856 | * CALCULATE INTERACTIONS * |
857 | **************************/ |
858 | |
859 | r00 = rsq00*rinv00; |
860 | |
861 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
862 | rt = r00*vftabscale; |
863 | vfitab = rt; |
864 | vfeps = rt-vfitab; |
865 | vfitab = 1*4*vfitab; |
866 | |
867 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
868 | F = vftab[vfitab+1]; |
869 | Geps = vfeps*vftab[vfitab+2]; |
870 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
871 | Fp = F+Geps+Heps2; |
872 | FF = Fp+Geps+2.0*Heps2; |
873 | felec = -qq00*FF*vftabscale*rinv00; |
874 | |
875 | fscal = felec; |
876 | |
877 | /* Calculate temporary vectorial force */ |
878 | tx = fscal*dx00; |
879 | ty = fscal*dy00; |
880 | tz = fscal*dz00; |
881 | |
882 | /* Update vectorial force */ |
883 | fix0 += tx; |
884 | fiy0 += ty; |
885 | fiz0 += tz; |
886 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
887 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
888 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
889 | |
890 | /************************** |
891 | * CALCULATE INTERACTIONS * |
892 | **************************/ |
893 | |
894 | r01 = rsq01*rinv01; |
895 | |
896 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
897 | rt = r01*vftabscale; |
898 | vfitab = rt; |
899 | vfeps = rt-vfitab; |
900 | vfitab = 1*4*vfitab; |
901 | |
902 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
903 | F = vftab[vfitab+1]; |
904 | Geps = vfeps*vftab[vfitab+2]; |
905 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
906 | Fp = F+Geps+Heps2; |
907 | FF = Fp+Geps+2.0*Heps2; |
908 | felec = -qq01*FF*vftabscale*rinv01; |
909 | |
910 | fscal = felec; |
911 | |
912 | /* Calculate temporary vectorial force */ |
913 | tx = fscal*dx01; |
914 | ty = fscal*dy01; |
915 | tz = fscal*dz01; |
916 | |
917 | /* Update vectorial force */ |
918 | fix0 += tx; |
919 | fiy0 += ty; |
920 | fiz0 += tz; |
921 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
922 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
923 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
924 | |
925 | /************************** |
926 | * CALCULATE INTERACTIONS * |
927 | **************************/ |
928 | |
929 | r02 = rsq02*rinv02; |
930 | |
931 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
932 | rt = r02*vftabscale; |
933 | vfitab = rt; |
934 | vfeps = rt-vfitab; |
935 | vfitab = 1*4*vfitab; |
936 | |
937 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
938 | F = vftab[vfitab+1]; |
939 | Geps = vfeps*vftab[vfitab+2]; |
940 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
941 | Fp = F+Geps+Heps2; |
942 | FF = Fp+Geps+2.0*Heps2; |
943 | felec = -qq02*FF*vftabscale*rinv02; |
944 | |
945 | fscal = felec; |
946 | |
947 | /* Calculate temporary vectorial force */ |
948 | tx = fscal*dx02; |
949 | ty = fscal*dy02; |
950 | tz = fscal*dz02; |
951 | |
952 | /* Update vectorial force */ |
953 | fix0 += tx; |
954 | fiy0 += ty; |
955 | fiz0 += tz; |
956 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
957 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
958 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
959 | |
960 | /************************** |
961 | * CALCULATE INTERACTIONS * |
962 | **************************/ |
963 | |
964 | r10 = rsq10*rinv10; |
965 | |
966 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
967 | rt = r10*vftabscale; |
968 | vfitab = rt; |
969 | vfeps = rt-vfitab; |
970 | vfitab = 1*4*vfitab; |
971 | |
972 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
973 | F = vftab[vfitab+1]; |
974 | Geps = vfeps*vftab[vfitab+2]; |
975 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
976 | Fp = F+Geps+Heps2; |
977 | FF = Fp+Geps+2.0*Heps2; |
978 | felec = -qq10*FF*vftabscale*rinv10; |
979 | |
980 | fscal = felec; |
981 | |
982 | /* Calculate temporary vectorial force */ |
983 | tx = fscal*dx10; |
984 | ty = fscal*dy10; |
985 | tz = fscal*dz10; |
986 | |
987 | /* Update vectorial force */ |
988 | fix1 += tx; |
989 | fiy1 += ty; |
990 | fiz1 += tz; |
991 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
992 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
993 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
994 | |
995 | /************************** |
996 | * CALCULATE INTERACTIONS * |
997 | **************************/ |
998 | |
999 | r11 = rsq11*rinv11; |
1000 | |
1001 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1002 | rt = r11*vftabscale; |
1003 | vfitab = rt; |
1004 | vfeps = rt-vfitab; |
1005 | vfitab = 1*4*vfitab; |
1006 | |
1007 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1008 | F = vftab[vfitab+1]; |
1009 | Geps = vfeps*vftab[vfitab+2]; |
1010 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1011 | Fp = F+Geps+Heps2; |
1012 | FF = Fp+Geps+2.0*Heps2; |
1013 | felec = -qq11*FF*vftabscale*rinv11; |
1014 | |
1015 | fscal = felec; |
1016 | |
1017 | /* Calculate temporary vectorial force */ |
1018 | tx = fscal*dx11; |
1019 | ty = fscal*dy11; |
1020 | tz = fscal*dz11; |
1021 | |
1022 | /* Update vectorial force */ |
1023 | fix1 += tx; |
1024 | fiy1 += ty; |
1025 | fiz1 += tz; |
1026 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1027 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1028 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1029 | |
1030 | /************************** |
1031 | * CALCULATE INTERACTIONS * |
1032 | **************************/ |
1033 | |
1034 | r12 = rsq12*rinv12; |
1035 | |
1036 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1037 | rt = r12*vftabscale; |
1038 | vfitab = rt; |
1039 | vfeps = rt-vfitab; |
1040 | vfitab = 1*4*vfitab; |
1041 | |
1042 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1043 | F = vftab[vfitab+1]; |
1044 | Geps = vfeps*vftab[vfitab+2]; |
1045 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1046 | Fp = F+Geps+Heps2; |
1047 | FF = Fp+Geps+2.0*Heps2; |
1048 | felec = -qq12*FF*vftabscale*rinv12; |
1049 | |
1050 | fscal = felec; |
1051 | |
1052 | /* Calculate temporary vectorial force */ |
1053 | tx = fscal*dx12; |
1054 | ty = fscal*dy12; |
1055 | tz = fscal*dz12; |
1056 | |
1057 | /* Update vectorial force */ |
1058 | fix1 += tx; |
1059 | fiy1 += ty; |
1060 | fiz1 += tz; |
1061 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1062 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1063 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1064 | |
1065 | /************************** |
1066 | * CALCULATE INTERACTIONS * |
1067 | **************************/ |
1068 | |
1069 | r20 = rsq20*rinv20; |
1070 | |
1071 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1072 | rt = r20*vftabscale; |
1073 | vfitab = rt; |
1074 | vfeps = rt-vfitab; |
1075 | vfitab = 1*4*vfitab; |
1076 | |
1077 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1078 | F = vftab[vfitab+1]; |
1079 | Geps = vfeps*vftab[vfitab+2]; |
1080 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1081 | Fp = F+Geps+Heps2; |
1082 | FF = Fp+Geps+2.0*Heps2; |
1083 | felec = -qq20*FF*vftabscale*rinv20; |
1084 | |
1085 | fscal = felec; |
1086 | |
1087 | /* Calculate temporary vectorial force */ |
1088 | tx = fscal*dx20; |
1089 | ty = fscal*dy20; |
1090 | tz = fscal*dz20; |
1091 | |
1092 | /* Update vectorial force */ |
1093 | fix2 += tx; |
1094 | fiy2 += ty; |
1095 | fiz2 += tz; |
1096 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1097 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1098 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1099 | |
1100 | /************************** |
1101 | * CALCULATE INTERACTIONS * |
1102 | **************************/ |
1103 | |
1104 | r21 = rsq21*rinv21; |
1105 | |
1106 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1107 | rt = r21*vftabscale; |
1108 | vfitab = rt; |
1109 | vfeps = rt-vfitab; |
1110 | vfitab = 1*4*vfitab; |
1111 | |
1112 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1113 | F = vftab[vfitab+1]; |
1114 | Geps = vfeps*vftab[vfitab+2]; |
1115 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1116 | Fp = F+Geps+Heps2; |
1117 | FF = Fp+Geps+2.0*Heps2; |
1118 | felec = -qq21*FF*vftabscale*rinv21; |
1119 | |
1120 | fscal = felec; |
1121 | |
1122 | /* Calculate temporary vectorial force */ |
1123 | tx = fscal*dx21; |
1124 | ty = fscal*dy21; |
1125 | tz = fscal*dz21; |
1126 | |
1127 | /* Update vectorial force */ |
1128 | fix2 += tx; |
1129 | fiy2 += ty; |
1130 | fiz2 += tz; |
1131 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1132 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1133 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1134 | |
1135 | /************************** |
1136 | * CALCULATE INTERACTIONS * |
1137 | **************************/ |
1138 | |
1139 | r22 = rsq22*rinv22; |
1140 | |
1141 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1142 | rt = r22*vftabscale; |
1143 | vfitab = rt; |
1144 | vfeps = rt-vfitab; |
1145 | vfitab = 1*4*vfitab; |
1146 | |
1147 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1148 | F = vftab[vfitab+1]; |
1149 | Geps = vfeps*vftab[vfitab+2]; |
1150 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1151 | Fp = F+Geps+Heps2; |
1152 | FF = Fp+Geps+2.0*Heps2; |
1153 | felec = -qq22*FF*vftabscale*rinv22; |
1154 | |
1155 | fscal = felec; |
1156 | |
1157 | /* Calculate temporary vectorial force */ |
1158 | tx = fscal*dx22; |
1159 | ty = fscal*dy22; |
1160 | tz = fscal*dz22; |
1161 | |
1162 | /* Update vectorial force */ |
1163 | fix2 += tx; |
1164 | fiy2 += ty; |
1165 | fiz2 += tz; |
1166 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1167 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1168 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1169 | |
1170 | /* Inner loop uses 333 flops */ |
1171 | } |
1172 | /* End of innermost loop */ |
1173 | |
1174 | tx = ty = tz = 0; |
1175 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1176 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1177 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1178 | tx += fix0; |
1179 | ty += fiy0; |
1180 | tz += fiz0; |
1181 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1182 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1183 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1184 | tx += fix1; |
1185 | ty += fiy1; |
1186 | tz += fiz1; |
1187 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1188 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1189 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1190 | tx += fix2; |
1191 | ty += fiy2; |
1192 | tz += fiz2; |
1193 | fshift[i_shift_offset+XX0] += tx; |
1194 | fshift[i_shift_offset+YY1] += ty; |
1195 | fshift[i_shift_offset+ZZ2] += tz; |
1196 | |
1197 | /* Increment number of inner iterations */ |
1198 | inneriter += j_index_end - j_index_start; |
1199 | |
1200 | /* Outer loop uses 30 flops */ |
1201 | } |
1202 | |
1203 | /* Increment number of outer iterations */ |
1204 | outeriter += nri; |
1205 | |
1206 | /* Update outer/inner flops */ |
1207 | |
1208 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*333)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*30 + inneriter *333; |
1209 | } |