File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW3W3_c.c |
Location: | line 747, 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_VdwBham_GeomW3W3_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwBham_GeomW3W3_VF_c |
58 | (t_nblist * gmx_restrict__restrict nlist, |
59 | rvec * gmx_restrict__restrict xx, |
60 | rvec * gmx_restrict__restrict ff, |
61 | t_forcerec * gmx_restrict__restrict fr, |
62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
64 | t_nrnb * gmx_restrict__restrict nrnb) |
65 | { |
66 | int i_shift_offset,i_coord_offset,j_coord_offset; |
67 | int j_index_start,j_index_end; |
68 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
69 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
70 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
71 | real *shiftvec,*fshift,*x,*f; |
72 | int vdwioffset0; |
73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
74 | int vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | int vdwjidx1; |
81 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
82 | int vdwjidx2; |
83 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
84 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
85 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
86 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
87 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
88 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
89 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
90 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
91 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
92 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
93 | real velec,felec,velecsum,facel,crf,krf,krf2; |
94 | real *charge; |
95 | int nvdwtype; |
96 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
97 | int *vdwtype; |
98 | real *vdwparam; |
99 | int vfitab; |
100 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
101 | real *vftab; |
102 | |
103 | x = xx[0]; |
104 | f = ff[0]; |
105 | |
106 | nri = nlist->nri; |
107 | iinr = nlist->iinr; |
108 | jindex = nlist->jindex; |
109 | jjnr = nlist->jjnr; |
110 | shiftidx = nlist->shift; |
111 | gid = nlist->gid; |
112 | shiftvec = fr->shift_vec[0]; |
113 | fshift = fr->fshift[0]; |
114 | facel = fr->epsfac; |
115 | charge = mdatoms->chargeA; |
116 | nvdwtype = fr->ntype; |
117 | vdwparam = fr->nbfp; |
118 | vdwtype = mdatoms->typeA; |
119 | |
120 | vftab = kernel_data->table_elec->data; |
121 | vftabscale = kernel_data->table_elec->scale; |
122 | |
123 | /* Setup water-specific parameters */ |
124 | inr = nlist->iinr[0]; |
125 | iq0 = facel*charge[inr+0]; |
126 | iq1 = facel*charge[inr+1]; |
127 | iq2 = facel*charge[inr+2]; |
128 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
129 | |
130 | jq0 = charge[inr+0]; |
131 | jq1 = charge[inr+1]; |
132 | jq2 = charge[inr+2]; |
133 | vdwjidx0 = 3*vdwtype[inr+0]; |
134 | qq00 = iq0*jq0; |
135 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
136 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
137 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
138 | qq01 = iq0*jq1; |
139 | qq02 = iq0*jq2; |
140 | qq10 = iq1*jq0; |
141 | qq11 = iq1*jq1; |
142 | qq12 = iq1*jq2; |
143 | qq20 = iq2*jq0; |
144 | qq21 = iq2*jq1; |
145 | qq22 = iq2*jq2; |
146 | |
147 | outeriter = 0; |
148 | inneriter = 0; |
149 | |
150 | /* Start outer loop over neighborlists */ |
151 | for(iidx=0; iidx<nri; iidx++) |
152 | { |
153 | /* Load shift vector for this list */ |
154 | i_shift_offset = DIM3*shiftidx[iidx]; |
155 | shX = shiftvec[i_shift_offset+XX0]; |
156 | shY = shiftvec[i_shift_offset+YY1]; |
157 | shZ = shiftvec[i_shift_offset+ZZ2]; |
158 | |
159 | /* Load limits for loop over neighbors */ |
160 | j_index_start = jindex[iidx]; |
161 | j_index_end = jindex[iidx+1]; |
162 | |
163 | /* Get outer coordinate index */ |
164 | inr = iinr[iidx]; |
165 | i_coord_offset = DIM3*inr; |
166 | |
167 | /* Load i particle coords and add shift vector */ |
168 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
169 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
170 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
171 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
172 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
173 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
174 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
175 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
176 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
177 | |
178 | fix0 = 0.0; |
179 | fiy0 = 0.0; |
180 | fiz0 = 0.0; |
181 | fix1 = 0.0; |
182 | fiy1 = 0.0; |
183 | fiz1 = 0.0; |
184 | fix2 = 0.0; |
185 | fiy2 = 0.0; |
186 | fiz2 = 0.0; |
187 | |
188 | /* Reset potential sums */ |
189 | velecsum = 0.0; |
190 | vvdwsum = 0.0; |
191 | |
192 | /* Start inner kernel loop */ |
193 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
194 | { |
195 | /* Get j neighbor index, and coordinate index */ |
196 | jnr = jjnr[jidx]; |
197 | j_coord_offset = DIM3*jnr; |
198 | |
199 | /* load j atom coordinates */ |
200 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
201 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
202 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
203 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
204 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
205 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
206 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
207 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
208 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
209 | |
210 | /* Calculate displacement vector */ |
211 | dx00 = ix0 - jx0; |
212 | dy00 = iy0 - jy0; |
213 | dz00 = iz0 - jz0; |
214 | dx01 = ix0 - jx1; |
215 | dy01 = iy0 - jy1; |
216 | dz01 = iz0 - jz1; |
217 | dx02 = ix0 - jx2; |
218 | dy02 = iy0 - jy2; |
219 | dz02 = iz0 - jz2; |
220 | dx10 = ix1 - jx0; |
221 | dy10 = iy1 - jy0; |
222 | dz10 = iz1 - jz0; |
223 | dx11 = ix1 - jx1; |
224 | dy11 = iy1 - jy1; |
225 | dz11 = iz1 - jz1; |
226 | dx12 = ix1 - jx2; |
227 | dy12 = iy1 - jy2; |
228 | dz12 = iz1 - jz2; |
229 | dx20 = ix2 - jx0; |
230 | dy20 = iy2 - jy0; |
231 | dz20 = iz2 - jz0; |
232 | dx21 = ix2 - jx1; |
233 | dy21 = iy2 - jy1; |
234 | dz21 = iz2 - jz1; |
235 | dx22 = ix2 - jx2; |
236 | dy22 = iy2 - jy2; |
237 | dz22 = iz2 - jz2; |
238 | |
239 | /* Calculate squared distance and things based on it */ |
240 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
241 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
242 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
243 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
244 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
245 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
246 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
247 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
248 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
249 | |
250 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
251 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
252 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
253 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
254 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
255 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
256 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
257 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
258 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
259 | |
260 | rinvsq00 = rinv00*rinv00; |
261 | |
262 | /************************** |
263 | * CALCULATE INTERACTIONS * |
264 | **************************/ |
265 | |
266 | r00 = rsq00*rinv00; |
267 | |
268 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
269 | rt = r00*vftabscale; |
270 | vfitab = rt; |
271 | vfeps = rt-vfitab; |
272 | vfitab = 1*4*vfitab; |
273 | |
274 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
275 | Y = vftab[vfitab]; |
276 | F = vftab[vfitab+1]; |
277 | Geps = vfeps*vftab[vfitab+2]; |
278 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
279 | Fp = F+Geps+Heps2; |
280 | VV = Y+vfeps*Fp; |
281 | velec = qq00*VV; |
282 | FF = Fp+Geps+2.0*Heps2; |
283 | felec = -qq00*FF*vftabscale*rinv00; |
284 | |
285 | /* BUCKINGHAM DISPERSION/REPULSION */ |
286 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
287 | vvdw6 = c6_00*rinvsix; |
288 | br = cexp2_00*r00; |
289 | vvdwexp = cexp1_00*exp(-br); |
290 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
291 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
292 | |
293 | /* Update potential sums from outer loop */ |
294 | velecsum += velec; |
295 | vvdwsum += vvdw; |
296 | |
297 | fscal = felec+fvdw; |
298 | |
299 | /* Calculate temporary vectorial force */ |
300 | tx = fscal*dx00; |
301 | ty = fscal*dy00; |
302 | tz = fscal*dz00; |
303 | |
304 | /* Update vectorial force */ |
305 | fix0 += tx; |
306 | fiy0 += ty; |
307 | fiz0 += tz; |
308 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
309 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
310 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
311 | |
312 | /************************** |
313 | * CALCULATE INTERACTIONS * |
314 | **************************/ |
315 | |
316 | r01 = rsq01*rinv01; |
317 | |
318 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
319 | rt = r01*vftabscale; |
320 | vfitab = rt; |
321 | vfeps = rt-vfitab; |
322 | vfitab = 1*4*vfitab; |
323 | |
324 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
325 | Y = vftab[vfitab]; |
326 | F = vftab[vfitab+1]; |
327 | Geps = vfeps*vftab[vfitab+2]; |
328 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
329 | Fp = F+Geps+Heps2; |
330 | VV = Y+vfeps*Fp; |
331 | velec = qq01*VV; |
332 | FF = Fp+Geps+2.0*Heps2; |
333 | felec = -qq01*FF*vftabscale*rinv01; |
334 | |
335 | /* Update potential sums from outer loop */ |
336 | velecsum += velec; |
337 | |
338 | fscal = felec; |
339 | |
340 | /* Calculate temporary vectorial force */ |
341 | tx = fscal*dx01; |
342 | ty = fscal*dy01; |
343 | tz = fscal*dz01; |
344 | |
345 | /* Update vectorial force */ |
346 | fix0 += tx; |
347 | fiy0 += ty; |
348 | fiz0 += tz; |
349 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
350 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
351 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
352 | |
353 | /************************** |
354 | * CALCULATE INTERACTIONS * |
355 | **************************/ |
356 | |
357 | r02 = rsq02*rinv02; |
358 | |
359 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
360 | rt = r02*vftabscale; |
361 | vfitab = rt; |
362 | vfeps = rt-vfitab; |
363 | vfitab = 1*4*vfitab; |
364 | |
365 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
366 | Y = vftab[vfitab]; |
367 | F = vftab[vfitab+1]; |
368 | Geps = vfeps*vftab[vfitab+2]; |
369 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
370 | Fp = F+Geps+Heps2; |
371 | VV = Y+vfeps*Fp; |
372 | velec = qq02*VV; |
373 | FF = Fp+Geps+2.0*Heps2; |
374 | felec = -qq02*FF*vftabscale*rinv02; |
375 | |
376 | /* Update potential sums from outer loop */ |
377 | velecsum += velec; |
378 | |
379 | fscal = felec; |
380 | |
381 | /* Calculate temporary vectorial force */ |
382 | tx = fscal*dx02; |
383 | ty = fscal*dy02; |
384 | tz = fscal*dz02; |
385 | |
386 | /* Update vectorial force */ |
387 | fix0 += tx; |
388 | fiy0 += ty; |
389 | fiz0 += tz; |
390 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
391 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
392 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
393 | |
394 | /************************** |
395 | * CALCULATE INTERACTIONS * |
396 | **************************/ |
397 | |
398 | r10 = rsq10*rinv10; |
399 | |
400 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
401 | rt = r10*vftabscale; |
402 | vfitab = rt; |
403 | vfeps = rt-vfitab; |
404 | vfitab = 1*4*vfitab; |
405 | |
406 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
407 | Y = vftab[vfitab]; |
408 | F = vftab[vfitab+1]; |
409 | Geps = vfeps*vftab[vfitab+2]; |
410 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
411 | Fp = F+Geps+Heps2; |
412 | VV = Y+vfeps*Fp; |
413 | velec = qq10*VV; |
414 | FF = Fp+Geps+2.0*Heps2; |
415 | felec = -qq10*FF*vftabscale*rinv10; |
416 | |
417 | /* Update potential sums from outer loop */ |
418 | velecsum += velec; |
419 | |
420 | fscal = felec; |
421 | |
422 | /* Calculate temporary vectorial force */ |
423 | tx = fscal*dx10; |
424 | ty = fscal*dy10; |
425 | tz = fscal*dz10; |
426 | |
427 | /* Update vectorial force */ |
428 | fix1 += tx; |
429 | fiy1 += ty; |
430 | fiz1 += tz; |
431 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
432 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
433 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
434 | |
435 | /************************** |
436 | * CALCULATE INTERACTIONS * |
437 | **************************/ |
438 | |
439 | r11 = rsq11*rinv11; |
440 | |
441 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
442 | rt = r11*vftabscale; |
443 | vfitab = rt; |
444 | vfeps = rt-vfitab; |
445 | vfitab = 1*4*vfitab; |
446 | |
447 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
448 | Y = vftab[vfitab]; |
449 | F = vftab[vfitab+1]; |
450 | Geps = vfeps*vftab[vfitab+2]; |
451 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
452 | Fp = F+Geps+Heps2; |
453 | VV = Y+vfeps*Fp; |
454 | velec = qq11*VV; |
455 | FF = Fp+Geps+2.0*Heps2; |
456 | felec = -qq11*FF*vftabscale*rinv11; |
457 | |
458 | /* Update potential sums from outer loop */ |
459 | velecsum += velec; |
460 | |
461 | fscal = felec; |
462 | |
463 | /* Calculate temporary vectorial force */ |
464 | tx = fscal*dx11; |
465 | ty = fscal*dy11; |
466 | tz = fscal*dz11; |
467 | |
468 | /* Update vectorial force */ |
469 | fix1 += tx; |
470 | fiy1 += ty; |
471 | fiz1 += tz; |
472 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
473 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
474 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
475 | |
476 | /************************** |
477 | * CALCULATE INTERACTIONS * |
478 | **************************/ |
479 | |
480 | r12 = rsq12*rinv12; |
481 | |
482 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
483 | rt = r12*vftabscale; |
484 | vfitab = rt; |
485 | vfeps = rt-vfitab; |
486 | vfitab = 1*4*vfitab; |
487 | |
488 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
489 | Y = vftab[vfitab]; |
490 | F = vftab[vfitab+1]; |
491 | Geps = vfeps*vftab[vfitab+2]; |
492 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
493 | Fp = F+Geps+Heps2; |
494 | VV = Y+vfeps*Fp; |
495 | velec = qq12*VV; |
496 | FF = Fp+Geps+2.0*Heps2; |
497 | felec = -qq12*FF*vftabscale*rinv12; |
498 | |
499 | /* Update potential sums from outer loop */ |
500 | velecsum += velec; |
501 | |
502 | fscal = felec; |
503 | |
504 | /* Calculate temporary vectorial force */ |
505 | tx = fscal*dx12; |
506 | ty = fscal*dy12; |
507 | tz = fscal*dz12; |
508 | |
509 | /* Update vectorial force */ |
510 | fix1 += tx; |
511 | fiy1 += ty; |
512 | fiz1 += tz; |
513 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
514 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
515 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
516 | |
517 | /************************** |
518 | * CALCULATE INTERACTIONS * |
519 | **************************/ |
520 | |
521 | r20 = rsq20*rinv20; |
522 | |
523 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
524 | rt = r20*vftabscale; |
525 | vfitab = rt; |
526 | vfeps = rt-vfitab; |
527 | vfitab = 1*4*vfitab; |
528 | |
529 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
530 | Y = vftab[vfitab]; |
531 | F = vftab[vfitab+1]; |
532 | Geps = vfeps*vftab[vfitab+2]; |
533 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
534 | Fp = F+Geps+Heps2; |
535 | VV = Y+vfeps*Fp; |
536 | velec = qq20*VV; |
537 | FF = Fp+Geps+2.0*Heps2; |
538 | felec = -qq20*FF*vftabscale*rinv20; |
539 | |
540 | /* Update potential sums from outer loop */ |
541 | velecsum += velec; |
542 | |
543 | fscal = felec; |
544 | |
545 | /* Calculate temporary vectorial force */ |
546 | tx = fscal*dx20; |
547 | ty = fscal*dy20; |
548 | tz = fscal*dz20; |
549 | |
550 | /* Update vectorial force */ |
551 | fix2 += tx; |
552 | fiy2 += ty; |
553 | fiz2 += tz; |
554 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
555 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
556 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
557 | |
558 | /************************** |
559 | * CALCULATE INTERACTIONS * |
560 | **************************/ |
561 | |
562 | r21 = rsq21*rinv21; |
563 | |
564 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
565 | rt = r21*vftabscale; |
566 | vfitab = rt; |
567 | vfeps = rt-vfitab; |
568 | vfitab = 1*4*vfitab; |
569 | |
570 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
571 | Y = vftab[vfitab]; |
572 | F = vftab[vfitab+1]; |
573 | Geps = vfeps*vftab[vfitab+2]; |
574 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
575 | Fp = F+Geps+Heps2; |
576 | VV = Y+vfeps*Fp; |
577 | velec = qq21*VV; |
578 | FF = Fp+Geps+2.0*Heps2; |
579 | felec = -qq21*FF*vftabscale*rinv21; |
580 | |
581 | /* Update potential sums from outer loop */ |
582 | velecsum += velec; |
583 | |
584 | fscal = felec; |
585 | |
586 | /* Calculate temporary vectorial force */ |
587 | tx = fscal*dx21; |
588 | ty = fscal*dy21; |
589 | tz = fscal*dz21; |
590 | |
591 | /* Update vectorial force */ |
592 | fix2 += tx; |
593 | fiy2 += ty; |
594 | fiz2 += tz; |
595 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
596 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
597 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
598 | |
599 | /************************** |
600 | * CALCULATE INTERACTIONS * |
601 | **************************/ |
602 | |
603 | r22 = rsq22*rinv22; |
604 | |
605 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
606 | rt = r22*vftabscale; |
607 | vfitab = rt; |
608 | vfeps = rt-vfitab; |
609 | vfitab = 1*4*vfitab; |
610 | |
611 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
612 | Y = vftab[vfitab]; |
613 | F = vftab[vfitab+1]; |
614 | Geps = vfeps*vftab[vfitab+2]; |
615 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
616 | Fp = F+Geps+Heps2; |
617 | VV = Y+vfeps*Fp; |
618 | velec = qq22*VV; |
619 | FF = Fp+Geps+2.0*Heps2; |
620 | felec = -qq22*FF*vftabscale*rinv22; |
621 | |
622 | /* Update potential sums from outer loop */ |
623 | velecsum += velec; |
624 | |
625 | fscal = felec; |
626 | |
627 | /* Calculate temporary vectorial force */ |
628 | tx = fscal*dx22; |
629 | ty = fscal*dy22; |
630 | tz = fscal*dz22; |
631 | |
632 | /* Update vectorial force */ |
633 | fix2 += tx; |
634 | fiy2 += ty; |
635 | fiz2 += tz; |
636 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
637 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
638 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
639 | |
640 | /* Inner loop uses 408 flops */ |
641 | } |
642 | /* End of innermost loop */ |
643 | |
644 | tx = ty = tz = 0; |
645 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
646 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
647 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
648 | tx += fix0; |
649 | ty += fiy0; |
650 | tz += fiz0; |
651 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
652 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
653 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
654 | tx += fix1; |
655 | ty += fiy1; |
656 | tz += fiz1; |
657 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
658 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
659 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
660 | tx += fix2; |
661 | ty += fiy2; |
662 | tz += fiz2; |
663 | fshift[i_shift_offset+XX0] += tx; |
664 | fshift[i_shift_offset+YY1] += ty; |
665 | fshift[i_shift_offset+ZZ2] += tz; |
666 | |
667 | ggid = gid[iidx]; |
668 | /* Update potential energies */ |
669 | kernel_data->energygrp_elec[ggid] += velecsum; |
670 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
671 | |
672 | /* Increment number of inner iterations */ |
673 | inneriter += j_index_end - j_index_start; |
674 | |
675 | /* Outer loop uses 32 flops */ |
676 | } |
677 | |
678 | /* Increment number of outer iterations */ |
679 | outeriter += nri; |
680 | |
681 | /* Update outer/inner flops */ |
682 | |
683 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*408)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*408; |
684 | } |
685 | /* |
686 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c |
687 | * Electrostatics interaction: CubicSplineTable |
688 | * VdW interaction: Buckingham |
689 | * Geometry: Water3-Water3 |
690 | * Calculate force/pot: Force |
691 | */ |
692 | void |
693 | nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c |
694 | (t_nblist * gmx_restrict__restrict nlist, |
695 | rvec * gmx_restrict__restrict xx, |
696 | rvec * gmx_restrict__restrict ff, |
697 | t_forcerec * gmx_restrict__restrict fr, |
698 | t_mdatoms * gmx_restrict__restrict mdatoms, |
699 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
700 | t_nrnb * gmx_restrict__restrict nrnb) |
701 | { |
702 | int i_shift_offset,i_coord_offset,j_coord_offset; |
703 | int j_index_start,j_index_end; |
704 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
705 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
706 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
707 | real *shiftvec,*fshift,*x,*f; |
708 | int vdwioffset0; |
709 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
710 | int vdwioffset1; |
711 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
712 | int vdwioffset2; |
713 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
714 | int vdwjidx0; |
715 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
716 | int vdwjidx1; |
717 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
718 | int vdwjidx2; |
719 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
720 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
721 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
722 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
723 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
724 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
725 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
726 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
727 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
728 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
729 | real velec,felec,velecsum,facel,crf,krf,krf2; |
730 | real *charge; |
731 | int nvdwtype; |
732 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
733 | int *vdwtype; |
734 | real *vdwparam; |
735 | int vfitab; |
736 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
737 | real *vftab; |
738 | |
739 | x = xx[0]; |
740 | f = ff[0]; |
741 | |
742 | nri = nlist->nri; |
743 | iinr = nlist->iinr; |
744 | jindex = nlist->jindex; |
745 | jjnr = nlist->jjnr; |
746 | shiftidx = nlist->shift; |
747 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
748 | shiftvec = fr->shift_vec[0]; |
749 | fshift = fr->fshift[0]; |
750 | facel = fr->epsfac; |
751 | charge = mdatoms->chargeA; |
752 | nvdwtype = fr->ntype; |
753 | vdwparam = fr->nbfp; |
754 | vdwtype = mdatoms->typeA; |
755 | |
756 | vftab = kernel_data->table_elec->data; |
757 | vftabscale = kernel_data->table_elec->scale; |
758 | |
759 | /* Setup water-specific parameters */ |
760 | inr = nlist->iinr[0]; |
761 | iq0 = facel*charge[inr+0]; |
762 | iq1 = facel*charge[inr+1]; |
763 | iq2 = facel*charge[inr+2]; |
764 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
765 | |
766 | jq0 = charge[inr+0]; |
767 | jq1 = charge[inr+1]; |
768 | jq2 = charge[inr+2]; |
769 | vdwjidx0 = 3*vdwtype[inr+0]; |
770 | qq00 = iq0*jq0; |
771 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
772 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
773 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
774 | qq01 = iq0*jq1; |
775 | qq02 = iq0*jq2; |
776 | qq10 = iq1*jq0; |
777 | qq11 = iq1*jq1; |
778 | qq12 = iq1*jq2; |
779 | qq20 = iq2*jq0; |
780 | qq21 = iq2*jq1; |
781 | qq22 = iq2*jq2; |
782 | |
783 | outeriter = 0; |
784 | inneriter = 0; |
785 | |
786 | /* Start outer loop over neighborlists */ |
787 | for(iidx=0; iidx<nri; iidx++) |
788 | { |
789 | /* Load shift vector for this list */ |
790 | i_shift_offset = DIM3*shiftidx[iidx]; |
791 | shX = shiftvec[i_shift_offset+XX0]; |
792 | shY = shiftvec[i_shift_offset+YY1]; |
793 | shZ = shiftvec[i_shift_offset+ZZ2]; |
794 | |
795 | /* Load limits for loop over neighbors */ |
796 | j_index_start = jindex[iidx]; |
797 | j_index_end = jindex[iidx+1]; |
798 | |
799 | /* Get outer coordinate index */ |
800 | inr = iinr[iidx]; |
801 | i_coord_offset = DIM3*inr; |
802 | |
803 | /* Load i particle coords and add shift vector */ |
804 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
805 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
806 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
807 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
808 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
809 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
810 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
811 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
812 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
813 | |
814 | fix0 = 0.0; |
815 | fiy0 = 0.0; |
816 | fiz0 = 0.0; |
817 | fix1 = 0.0; |
818 | fiy1 = 0.0; |
819 | fiz1 = 0.0; |
820 | fix2 = 0.0; |
821 | fiy2 = 0.0; |
822 | fiz2 = 0.0; |
823 | |
824 | /* Start inner kernel loop */ |
825 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
826 | { |
827 | /* Get j neighbor index, and coordinate index */ |
828 | jnr = jjnr[jidx]; |
829 | j_coord_offset = DIM3*jnr; |
830 | |
831 | /* load j atom coordinates */ |
832 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
833 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
834 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
835 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
836 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
837 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
838 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
839 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
840 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
841 | |
842 | /* Calculate displacement vector */ |
843 | dx00 = ix0 - jx0; |
844 | dy00 = iy0 - jy0; |
845 | dz00 = iz0 - jz0; |
846 | dx01 = ix0 - jx1; |
847 | dy01 = iy0 - jy1; |
848 | dz01 = iz0 - jz1; |
849 | dx02 = ix0 - jx2; |
850 | dy02 = iy0 - jy2; |
851 | dz02 = iz0 - jz2; |
852 | dx10 = ix1 - jx0; |
853 | dy10 = iy1 - jy0; |
854 | dz10 = iz1 - jz0; |
855 | dx11 = ix1 - jx1; |
856 | dy11 = iy1 - jy1; |
857 | dz11 = iz1 - jz1; |
858 | dx12 = ix1 - jx2; |
859 | dy12 = iy1 - jy2; |
860 | dz12 = iz1 - jz2; |
861 | dx20 = ix2 - jx0; |
862 | dy20 = iy2 - jy0; |
863 | dz20 = iz2 - jz0; |
864 | dx21 = ix2 - jx1; |
865 | dy21 = iy2 - jy1; |
866 | dz21 = iz2 - jz1; |
867 | dx22 = ix2 - jx2; |
868 | dy22 = iy2 - jy2; |
869 | dz22 = iz2 - jz2; |
870 | |
871 | /* Calculate squared distance and things based on it */ |
872 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
873 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
874 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
875 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
876 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
877 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
878 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
879 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
880 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
881 | |
882 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
883 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
884 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
885 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
886 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
887 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
888 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
889 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
890 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
891 | |
892 | rinvsq00 = rinv00*rinv00; |
893 | |
894 | /************************** |
895 | * CALCULATE INTERACTIONS * |
896 | **************************/ |
897 | |
898 | r00 = rsq00*rinv00; |
899 | |
900 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
901 | rt = r00*vftabscale; |
902 | vfitab = rt; |
903 | vfeps = rt-vfitab; |
904 | vfitab = 1*4*vfitab; |
905 | |
906 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
907 | F = vftab[vfitab+1]; |
908 | Geps = vfeps*vftab[vfitab+2]; |
909 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
910 | Fp = F+Geps+Heps2; |
911 | FF = Fp+Geps+2.0*Heps2; |
912 | felec = -qq00*FF*vftabscale*rinv00; |
913 | |
914 | /* BUCKINGHAM DISPERSION/REPULSION */ |
915 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
916 | vvdw6 = c6_00*rinvsix; |
917 | br = cexp2_00*r00; |
918 | vvdwexp = cexp1_00*exp(-br); |
919 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
920 | |
921 | fscal = felec+fvdw; |
922 | |
923 | /* Calculate temporary vectorial force */ |
924 | tx = fscal*dx00; |
925 | ty = fscal*dy00; |
926 | tz = fscal*dz00; |
927 | |
928 | /* Update vectorial force */ |
929 | fix0 += tx; |
930 | fiy0 += ty; |
931 | fiz0 += tz; |
932 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
933 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
934 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
935 | |
936 | /************************** |
937 | * CALCULATE INTERACTIONS * |
938 | **************************/ |
939 | |
940 | r01 = rsq01*rinv01; |
941 | |
942 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
943 | rt = r01*vftabscale; |
944 | vfitab = rt; |
945 | vfeps = rt-vfitab; |
946 | vfitab = 1*4*vfitab; |
947 | |
948 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
949 | F = vftab[vfitab+1]; |
950 | Geps = vfeps*vftab[vfitab+2]; |
951 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
952 | Fp = F+Geps+Heps2; |
953 | FF = Fp+Geps+2.0*Heps2; |
954 | felec = -qq01*FF*vftabscale*rinv01; |
955 | |
956 | fscal = felec; |
957 | |
958 | /* Calculate temporary vectorial force */ |
959 | tx = fscal*dx01; |
960 | ty = fscal*dy01; |
961 | tz = fscal*dz01; |
962 | |
963 | /* Update vectorial force */ |
964 | fix0 += tx; |
965 | fiy0 += ty; |
966 | fiz0 += tz; |
967 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
968 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
969 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
970 | |
971 | /************************** |
972 | * CALCULATE INTERACTIONS * |
973 | **************************/ |
974 | |
975 | r02 = rsq02*rinv02; |
976 | |
977 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
978 | rt = r02*vftabscale; |
979 | vfitab = rt; |
980 | vfeps = rt-vfitab; |
981 | vfitab = 1*4*vfitab; |
982 | |
983 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
984 | F = vftab[vfitab+1]; |
985 | Geps = vfeps*vftab[vfitab+2]; |
986 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
987 | Fp = F+Geps+Heps2; |
988 | FF = Fp+Geps+2.0*Heps2; |
989 | felec = -qq02*FF*vftabscale*rinv02; |
990 | |
991 | fscal = felec; |
992 | |
993 | /* Calculate temporary vectorial force */ |
994 | tx = fscal*dx02; |
995 | ty = fscal*dy02; |
996 | tz = fscal*dz02; |
997 | |
998 | /* Update vectorial force */ |
999 | fix0 += tx; |
1000 | fiy0 += ty; |
1001 | fiz0 += tz; |
1002 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1003 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1004 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1005 | |
1006 | /************************** |
1007 | * CALCULATE INTERACTIONS * |
1008 | **************************/ |
1009 | |
1010 | r10 = rsq10*rinv10; |
1011 | |
1012 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1013 | rt = r10*vftabscale; |
1014 | vfitab = rt; |
1015 | vfeps = rt-vfitab; |
1016 | vfitab = 1*4*vfitab; |
1017 | |
1018 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1019 | F = vftab[vfitab+1]; |
1020 | Geps = vfeps*vftab[vfitab+2]; |
1021 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1022 | Fp = F+Geps+Heps2; |
1023 | FF = Fp+Geps+2.0*Heps2; |
1024 | felec = -qq10*FF*vftabscale*rinv10; |
1025 | |
1026 | fscal = felec; |
1027 | |
1028 | /* Calculate temporary vectorial force */ |
1029 | tx = fscal*dx10; |
1030 | ty = fscal*dy10; |
1031 | tz = fscal*dz10; |
1032 | |
1033 | /* Update vectorial force */ |
1034 | fix1 += tx; |
1035 | fiy1 += ty; |
1036 | fiz1 += tz; |
1037 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1038 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1039 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1040 | |
1041 | /************************** |
1042 | * CALCULATE INTERACTIONS * |
1043 | **************************/ |
1044 | |
1045 | r11 = rsq11*rinv11; |
1046 | |
1047 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1048 | rt = r11*vftabscale; |
1049 | vfitab = rt; |
1050 | vfeps = rt-vfitab; |
1051 | vfitab = 1*4*vfitab; |
1052 | |
1053 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1054 | F = vftab[vfitab+1]; |
1055 | Geps = vfeps*vftab[vfitab+2]; |
1056 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1057 | Fp = F+Geps+Heps2; |
1058 | FF = Fp+Geps+2.0*Heps2; |
1059 | felec = -qq11*FF*vftabscale*rinv11; |
1060 | |
1061 | fscal = felec; |
1062 | |
1063 | /* Calculate temporary vectorial force */ |
1064 | tx = fscal*dx11; |
1065 | ty = fscal*dy11; |
1066 | tz = fscal*dz11; |
1067 | |
1068 | /* Update vectorial force */ |
1069 | fix1 += tx; |
1070 | fiy1 += ty; |
1071 | fiz1 += tz; |
1072 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1073 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1074 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1075 | |
1076 | /************************** |
1077 | * CALCULATE INTERACTIONS * |
1078 | **************************/ |
1079 | |
1080 | r12 = rsq12*rinv12; |
1081 | |
1082 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1083 | rt = r12*vftabscale; |
1084 | vfitab = rt; |
1085 | vfeps = rt-vfitab; |
1086 | vfitab = 1*4*vfitab; |
1087 | |
1088 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1089 | F = vftab[vfitab+1]; |
1090 | Geps = vfeps*vftab[vfitab+2]; |
1091 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1092 | Fp = F+Geps+Heps2; |
1093 | FF = Fp+Geps+2.0*Heps2; |
1094 | felec = -qq12*FF*vftabscale*rinv12; |
1095 | |
1096 | fscal = felec; |
1097 | |
1098 | /* Calculate temporary vectorial force */ |
1099 | tx = fscal*dx12; |
1100 | ty = fscal*dy12; |
1101 | tz = fscal*dz12; |
1102 | |
1103 | /* Update vectorial force */ |
1104 | fix1 += tx; |
1105 | fiy1 += ty; |
1106 | fiz1 += tz; |
1107 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1108 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1109 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1110 | |
1111 | /************************** |
1112 | * CALCULATE INTERACTIONS * |
1113 | **************************/ |
1114 | |
1115 | r20 = rsq20*rinv20; |
1116 | |
1117 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1118 | rt = r20*vftabscale; |
1119 | vfitab = rt; |
1120 | vfeps = rt-vfitab; |
1121 | vfitab = 1*4*vfitab; |
1122 | |
1123 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1124 | F = vftab[vfitab+1]; |
1125 | Geps = vfeps*vftab[vfitab+2]; |
1126 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1127 | Fp = F+Geps+Heps2; |
1128 | FF = Fp+Geps+2.0*Heps2; |
1129 | felec = -qq20*FF*vftabscale*rinv20; |
1130 | |
1131 | fscal = felec; |
1132 | |
1133 | /* Calculate temporary vectorial force */ |
1134 | tx = fscal*dx20; |
1135 | ty = fscal*dy20; |
1136 | tz = fscal*dz20; |
1137 | |
1138 | /* Update vectorial force */ |
1139 | fix2 += tx; |
1140 | fiy2 += ty; |
1141 | fiz2 += tz; |
1142 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1143 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1144 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1145 | |
1146 | /************************** |
1147 | * CALCULATE INTERACTIONS * |
1148 | **************************/ |
1149 | |
1150 | r21 = rsq21*rinv21; |
1151 | |
1152 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1153 | rt = r21*vftabscale; |
1154 | vfitab = rt; |
1155 | vfeps = rt-vfitab; |
1156 | vfitab = 1*4*vfitab; |
1157 | |
1158 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1159 | F = vftab[vfitab+1]; |
1160 | Geps = vfeps*vftab[vfitab+2]; |
1161 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1162 | Fp = F+Geps+Heps2; |
1163 | FF = Fp+Geps+2.0*Heps2; |
1164 | felec = -qq21*FF*vftabscale*rinv21; |
1165 | |
1166 | fscal = felec; |
1167 | |
1168 | /* Calculate temporary vectorial force */ |
1169 | tx = fscal*dx21; |
1170 | ty = fscal*dy21; |
1171 | tz = fscal*dz21; |
1172 | |
1173 | /* Update vectorial force */ |
1174 | fix2 += tx; |
1175 | fiy2 += ty; |
1176 | fiz2 += tz; |
1177 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1178 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1179 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1180 | |
1181 | /************************** |
1182 | * CALCULATE INTERACTIONS * |
1183 | **************************/ |
1184 | |
1185 | r22 = rsq22*rinv22; |
1186 | |
1187 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1188 | rt = r22*vftabscale; |
1189 | vfitab = rt; |
1190 | vfeps = rt-vfitab; |
1191 | vfitab = 1*4*vfitab; |
1192 | |
1193 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1194 | F = vftab[vfitab+1]; |
1195 | Geps = vfeps*vftab[vfitab+2]; |
1196 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1197 | Fp = F+Geps+Heps2; |
1198 | FF = Fp+Geps+2.0*Heps2; |
1199 | felec = -qq22*FF*vftabscale*rinv22; |
1200 | |
1201 | fscal = felec; |
1202 | |
1203 | /* Calculate temporary vectorial force */ |
1204 | tx = fscal*dx22; |
1205 | ty = fscal*dy22; |
1206 | tz = fscal*dz22; |
1207 | |
1208 | /* Update vectorial force */ |
1209 | fix2 += tx; |
1210 | fiy2 += ty; |
1211 | fiz2 += tz; |
1212 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1213 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1214 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1215 | |
1216 | /* Inner loop uses 369 flops */ |
1217 | } |
1218 | /* End of innermost loop */ |
1219 | |
1220 | tx = ty = tz = 0; |
1221 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1222 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1223 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1224 | tx += fix0; |
1225 | ty += fiy0; |
1226 | tz += fiz0; |
1227 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1228 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1229 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1230 | tx += fix1; |
1231 | ty += fiy1; |
1232 | tz += fiz1; |
1233 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1234 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1235 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1236 | tx += fix2; |
1237 | ty += fiy2; |
1238 | tz += fiz2; |
1239 | fshift[i_shift_offset+XX0] += tx; |
1240 | fshift[i_shift_offset+YY1] += ty; |
1241 | fshift[i_shift_offset+ZZ2] += tz; |
1242 | |
1243 | /* Increment number of inner iterations */ |
1244 | inneriter += j_index_end - j_index_start; |
1245 | |
1246 | /* Outer loop uses 30 flops */ |
1247 | } |
1248 | |
1249 | /* Increment number of outer iterations */ |
1250 | outeriter += nri; |
1251 | |
1252 | /* Update outer/inner flops */ |
1253 | |
1254 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*369)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *369; |
1255 | } |