File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_c.c |
Location: | line 761, 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_VdwCSTab_GeomW3W3_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_c |
58 | (t_nblist * gmx_restrict__restrict nlist, |
59 | rvec * gmx_restrict__restrict xx, |
60 | rvec * gmx_restrict__restrict ff, |
61 | t_forcerec * gmx_restrict__restrict fr, |
62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
64 | t_nrnb * gmx_restrict__restrict nrnb) |
65 | { |
66 | int i_shift_offset,i_coord_offset,j_coord_offset; |
67 | int j_index_start,j_index_end; |
68 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
69 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
70 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
71 | real *shiftvec,*fshift,*x,*f; |
72 | int vdwioffset0; |
73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
74 | int vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | int vdwjidx1; |
81 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
82 | int vdwjidx2; |
83 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
84 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
85 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
86 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
87 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
88 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
89 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
90 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
91 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
92 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
93 | real velec,felec,velecsum,facel,crf,krf,krf2; |
94 | real *charge; |
95 | int nvdwtype; |
96 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
97 | int *vdwtype; |
98 | real *vdwparam; |
99 | int vfitab; |
100 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
101 | real *vftab; |
102 | |
103 | x = xx[0]; |
104 | f = ff[0]; |
105 | |
106 | nri = nlist->nri; |
107 | iinr = nlist->iinr; |
108 | jindex = nlist->jindex; |
109 | jjnr = nlist->jjnr; |
110 | shiftidx = nlist->shift; |
111 | gid = nlist->gid; |
112 | shiftvec = fr->shift_vec[0]; |
113 | fshift = fr->fshift[0]; |
114 | facel = fr->epsfac; |
115 | charge = mdatoms->chargeA; |
116 | nvdwtype = fr->ntype; |
117 | vdwparam = fr->nbfp; |
118 | vdwtype = mdatoms->typeA; |
119 | |
120 | vftab = kernel_data->table_elec_vdw->data; |
121 | vftabscale = kernel_data->table_elec_vdw->scale; |
122 | |
123 | /* Setup water-specific parameters */ |
124 | inr = nlist->iinr[0]; |
125 | iq0 = facel*charge[inr+0]; |
126 | iq1 = facel*charge[inr+1]; |
127 | iq2 = facel*charge[inr+2]; |
128 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
129 | |
130 | jq0 = charge[inr+0]; |
131 | jq1 = charge[inr+1]; |
132 | jq2 = charge[inr+2]; |
133 | vdwjidx0 = 2*vdwtype[inr+0]; |
134 | qq00 = iq0*jq0; |
135 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
136 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
137 | qq01 = iq0*jq1; |
138 | qq02 = iq0*jq2; |
139 | qq10 = iq1*jq0; |
140 | qq11 = iq1*jq1; |
141 | qq12 = iq1*jq2; |
142 | qq20 = iq2*jq0; |
143 | qq21 = iq2*jq1; |
144 | qq22 = iq2*jq2; |
145 | |
146 | outeriter = 0; |
147 | inneriter = 0; |
148 | |
149 | /* Start outer loop over neighborlists */ |
150 | for(iidx=0; iidx<nri; iidx++) |
151 | { |
152 | /* Load shift vector for this list */ |
153 | i_shift_offset = DIM3*shiftidx[iidx]; |
154 | shX = shiftvec[i_shift_offset+XX0]; |
155 | shY = shiftvec[i_shift_offset+YY1]; |
156 | shZ = shiftvec[i_shift_offset+ZZ2]; |
157 | |
158 | /* Load limits for loop over neighbors */ |
159 | j_index_start = jindex[iidx]; |
160 | j_index_end = jindex[iidx+1]; |
161 | |
162 | /* Get outer coordinate index */ |
163 | inr = iinr[iidx]; |
164 | i_coord_offset = DIM3*inr; |
165 | |
166 | /* Load i particle coords and add shift vector */ |
167 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
168 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
169 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
170 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
171 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
172 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
173 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
174 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
175 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
176 | |
177 | fix0 = 0.0; |
178 | fiy0 = 0.0; |
179 | fiz0 = 0.0; |
180 | fix1 = 0.0; |
181 | fiy1 = 0.0; |
182 | fiz1 = 0.0; |
183 | fix2 = 0.0; |
184 | fiy2 = 0.0; |
185 | fiz2 = 0.0; |
186 | |
187 | /* Reset potential sums */ |
188 | velecsum = 0.0; |
189 | vvdwsum = 0.0; |
190 | |
191 | /* Start inner kernel loop */ |
192 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
193 | { |
194 | /* Get j neighbor index, and coordinate index */ |
195 | jnr = jjnr[jidx]; |
196 | j_coord_offset = DIM3*jnr; |
197 | |
198 | /* load j atom coordinates */ |
199 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
200 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
201 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
202 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
203 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
204 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
205 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
206 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
207 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
208 | |
209 | /* Calculate displacement vector */ |
210 | dx00 = ix0 - jx0; |
211 | dy00 = iy0 - jy0; |
212 | dz00 = iz0 - jz0; |
213 | dx01 = ix0 - jx1; |
214 | dy01 = iy0 - jy1; |
215 | dz01 = iz0 - jz1; |
216 | dx02 = ix0 - jx2; |
217 | dy02 = iy0 - jy2; |
218 | dz02 = iz0 - jz2; |
219 | dx10 = ix1 - jx0; |
220 | dy10 = iy1 - jy0; |
221 | dz10 = iz1 - jz0; |
222 | dx11 = ix1 - jx1; |
223 | dy11 = iy1 - jy1; |
224 | dz11 = iz1 - jz1; |
225 | dx12 = ix1 - jx2; |
226 | dy12 = iy1 - jy2; |
227 | dz12 = iz1 - jz2; |
228 | dx20 = ix2 - jx0; |
229 | dy20 = iy2 - jy0; |
230 | dz20 = iz2 - jz0; |
231 | dx21 = ix2 - jx1; |
232 | dy21 = iy2 - jy1; |
233 | dz21 = iz2 - jz1; |
234 | dx22 = ix2 - jx2; |
235 | dy22 = iy2 - jy2; |
236 | dz22 = iz2 - jz2; |
237 | |
238 | /* Calculate squared distance and things based on it */ |
239 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
240 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
241 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
242 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
243 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
244 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
245 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
246 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
247 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
248 | |
249 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
250 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
251 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
252 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
253 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
254 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
255 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
256 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
257 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
258 | |
259 | /************************** |
260 | * CALCULATE INTERACTIONS * |
261 | **************************/ |
262 | |
263 | r00 = rsq00*rinv00; |
264 | |
265 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
266 | rt = r00*vftabscale; |
267 | vfitab = rt; |
268 | vfeps = rt-vfitab; |
269 | vfitab = 3*4*vfitab; |
270 | |
271 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
272 | Y = vftab[vfitab]; |
273 | F = vftab[vfitab+1]; |
274 | Geps = vfeps*vftab[vfitab+2]; |
275 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
276 | Fp = F+Geps+Heps2; |
277 | VV = Y+vfeps*Fp; |
278 | velec = qq00*VV; |
279 | FF = Fp+Geps+2.0*Heps2; |
280 | felec = -qq00*FF*vftabscale*rinv00; |
281 | |
282 | /* CUBIC SPLINE TABLE DISPERSION */ |
283 | vfitab += 4; |
284 | Y = vftab[vfitab]; |
285 | F = vftab[vfitab+1]; |
286 | Geps = vfeps*vftab[vfitab+2]; |
287 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
288 | Fp = F+Geps+Heps2; |
289 | VV = Y+vfeps*Fp; |
290 | vvdw6 = c6_00*VV; |
291 | FF = Fp+Geps+2.0*Heps2; |
292 | fvdw6 = c6_00*FF; |
293 | |
294 | /* CUBIC SPLINE TABLE REPULSION */ |
295 | Y = vftab[vfitab+4]; |
296 | F = vftab[vfitab+5]; |
297 | Geps = vfeps*vftab[vfitab+6]; |
298 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
299 | Fp = F+Geps+Heps2; |
300 | VV = Y+vfeps*Fp; |
301 | vvdw12 = c12_00*VV; |
302 | FF = Fp+Geps+2.0*Heps2; |
303 | fvdw12 = c12_00*FF; |
304 | vvdw = vvdw12+vvdw6; |
305 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
306 | |
307 | /* Update potential sums from outer loop */ |
308 | velecsum += velec; |
309 | vvdwsum += vvdw; |
310 | |
311 | fscal = felec+fvdw; |
312 | |
313 | /* Calculate temporary vectorial force */ |
314 | tx = fscal*dx00; |
315 | ty = fscal*dy00; |
316 | tz = fscal*dz00; |
317 | |
318 | /* Update vectorial force */ |
319 | fix0 += tx; |
320 | fiy0 += ty; |
321 | fiz0 += tz; |
322 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
323 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
324 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
325 | |
326 | /************************** |
327 | * CALCULATE INTERACTIONS * |
328 | **************************/ |
329 | |
330 | r01 = rsq01*rinv01; |
331 | |
332 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
333 | rt = r01*vftabscale; |
334 | vfitab = rt; |
335 | vfeps = rt-vfitab; |
336 | vfitab = 3*4*vfitab; |
337 | |
338 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
339 | Y = vftab[vfitab]; |
340 | F = vftab[vfitab+1]; |
341 | Geps = vfeps*vftab[vfitab+2]; |
342 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
343 | Fp = F+Geps+Heps2; |
344 | VV = Y+vfeps*Fp; |
345 | velec = qq01*VV; |
346 | FF = Fp+Geps+2.0*Heps2; |
347 | felec = -qq01*FF*vftabscale*rinv01; |
348 | |
349 | /* Update potential sums from outer loop */ |
350 | velecsum += velec; |
351 | |
352 | fscal = felec; |
353 | |
354 | /* Calculate temporary vectorial force */ |
355 | tx = fscal*dx01; |
356 | ty = fscal*dy01; |
357 | tz = fscal*dz01; |
358 | |
359 | /* Update vectorial force */ |
360 | fix0 += tx; |
361 | fiy0 += ty; |
362 | fiz0 += tz; |
363 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
364 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
365 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
366 | |
367 | /************************** |
368 | * CALCULATE INTERACTIONS * |
369 | **************************/ |
370 | |
371 | r02 = rsq02*rinv02; |
372 | |
373 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
374 | rt = r02*vftabscale; |
375 | vfitab = rt; |
376 | vfeps = rt-vfitab; |
377 | vfitab = 3*4*vfitab; |
378 | |
379 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
380 | Y = vftab[vfitab]; |
381 | F = vftab[vfitab+1]; |
382 | Geps = vfeps*vftab[vfitab+2]; |
383 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
384 | Fp = F+Geps+Heps2; |
385 | VV = Y+vfeps*Fp; |
386 | velec = qq02*VV; |
387 | FF = Fp+Geps+2.0*Heps2; |
388 | felec = -qq02*FF*vftabscale*rinv02; |
389 | |
390 | /* Update potential sums from outer loop */ |
391 | velecsum += velec; |
392 | |
393 | fscal = felec; |
394 | |
395 | /* Calculate temporary vectorial force */ |
396 | tx = fscal*dx02; |
397 | ty = fscal*dy02; |
398 | tz = fscal*dz02; |
399 | |
400 | /* Update vectorial force */ |
401 | fix0 += tx; |
402 | fiy0 += ty; |
403 | fiz0 += tz; |
404 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
405 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
406 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
407 | |
408 | /************************** |
409 | * CALCULATE INTERACTIONS * |
410 | **************************/ |
411 | |
412 | r10 = rsq10*rinv10; |
413 | |
414 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
415 | rt = r10*vftabscale; |
416 | vfitab = rt; |
417 | vfeps = rt-vfitab; |
418 | vfitab = 3*4*vfitab; |
419 | |
420 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
421 | Y = vftab[vfitab]; |
422 | F = vftab[vfitab+1]; |
423 | Geps = vfeps*vftab[vfitab+2]; |
424 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
425 | Fp = F+Geps+Heps2; |
426 | VV = Y+vfeps*Fp; |
427 | velec = qq10*VV; |
428 | FF = Fp+Geps+2.0*Heps2; |
429 | felec = -qq10*FF*vftabscale*rinv10; |
430 | |
431 | /* Update potential sums from outer loop */ |
432 | velecsum += velec; |
433 | |
434 | fscal = felec; |
435 | |
436 | /* Calculate temporary vectorial force */ |
437 | tx = fscal*dx10; |
438 | ty = fscal*dy10; |
439 | tz = fscal*dz10; |
440 | |
441 | /* Update vectorial force */ |
442 | fix1 += tx; |
443 | fiy1 += ty; |
444 | fiz1 += tz; |
445 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
446 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
447 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
448 | |
449 | /************************** |
450 | * CALCULATE INTERACTIONS * |
451 | **************************/ |
452 | |
453 | r11 = rsq11*rinv11; |
454 | |
455 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
456 | rt = r11*vftabscale; |
457 | vfitab = rt; |
458 | vfeps = rt-vfitab; |
459 | vfitab = 3*4*vfitab; |
460 | |
461 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
462 | Y = vftab[vfitab]; |
463 | F = vftab[vfitab+1]; |
464 | Geps = vfeps*vftab[vfitab+2]; |
465 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
466 | Fp = F+Geps+Heps2; |
467 | VV = Y+vfeps*Fp; |
468 | velec = qq11*VV; |
469 | FF = Fp+Geps+2.0*Heps2; |
470 | felec = -qq11*FF*vftabscale*rinv11; |
471 | |
472 | /* Update potential sums from outer loop */ |
473 | velecsum += velec; |
474 | |
475 | fscal = felec; |
476 | |
477 | /* Calculate temporary vectorial force */ |
478 | tx = fscal*dx11; |
479 | ty = fscal*dy11; |
480 | tz = fscal*dz11; |
481 | |
482 | /* Update vectorial force */ |
483 | fix1 += tx; |
484 | fiy1 += ty; |
485 | fiz1 += tz; |
486 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
487 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
488 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
489 | |
490 | /************************** |
491 | * CALCULATE INTERACTIONS * |
492 | **************************/ |
493 | |
494 | r12 = rsq12*rinv12; |
495 | |
496 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
497 | rt = r12*vftabscale; |
498 | vfitab = rt; |
499 | vfeps = rt-vfitab; |
500 | vfitab = 3*4*vfitab; |
501 | |
502 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
503 | Y = vftab[vfitab]; |
504 | F = vftab[vfitab+1]; |
505 | Geps = vfeps*vftab[vfitab+2]; |
506 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
507 | Fp = F+Geps+Heps2; |
508 | VV = Y+vfeps*Fp; |
509 | velec = qq12*VV; |
510 | FF = Fp+Geps+2.0*Heps2; |
511 | felec = -qq12*FF*vftabscale*rinv12; |
512 | |
513 | /* Update potential sums from outer loop */ |
514 | velecsum += velec; |
515 | |
516 | fscal = felec; |
517 | |
518 | /* Calculate temporary vectorial force */ |
519 | tx = fscal*dx12; |
520 | ty = fscal*dy12; |
521 | tz = fscal*dz12; |
522 | |
523 | /* Update vectorial force */ |
524 | fix1 += tx; |
525 | fiy1 += ty; |
526 | fiz1 += tz; |
527 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
528 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
529 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
530 | |
531 | /************************** |
532 | * CALCULATE INTERACTIONS * |
533 | **************************/ |
534 | |
535 | r20 = rsq20*rinv20; |
536 | |
537 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
538 | rt = r20*vftabscale; |
539 | vfitab = rt; |
540 | vfeps = rt-vfitab; |
541 | vfitab = 3*4*vfitab; |
542 | |
543 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
544 | Y = vftab[vfitab]; |
545 | F = vftab[vfitab+1]; |
546 | Geps = vfeps*vftab[vfitab+2]; |
547 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
548 | Fp = F+Geps+Heps2; |
549 | VV = Y+vfeps*Fp; |
550 | velec = qq20*VV; |
551 | FF = Fp+Geps+2.0*Heps2; |
552 | felec = -qq20*FF*vftabscale*rinv20; |
553 | |
554 | /* Update potential sums from outer loop */ |
555 | velecsum += velec; |
556 | |
557 | fscal = felec; |
558 | |
559 | /* Calculate temporary vectorial force */ |
560 | tx = fscal*dx20; |
561 | ty = fscal*dy20; |
562 | tz = fscal*dz20; |
563 | |
564 | /* Update vectorial force */ |
565 | fix2 += tx; |
566 | fiy2 += ty; |
567 | fiz2 += tz; |
568 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
569 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
570 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
571 | |
572 | /************************** |
573 | * CALCULATE INTERACTIONS * |
574 | **************************/ |
575 | |
576 | r21 = rsq21*rinv21; |
577 | |
578 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
579 | rt = r21*vftabscale; |
580 | vfitab = rt; |
581 | vfeps = rt-vfitab; |
582 | vfitab = 3*4*vfitab; |
583 | |
584 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
585 | Y = vftab[vfitab]; |
586 | F = vftab[vfitab+1]; |
587 | Geps = vfeps*vftab[vfitab+2]; |
588 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
589 | Fp = F+Geps+Heps2; |
590 | VV = Y+vfeps*Fp; |
591 | velec = qq21*VV; |
592 | FF = Fp+Geps+2.0*Heps2; |
593 | felec = -qq21*FF*vftabscale*rinv21; |
594 | |
595 | /* Update potential sums from outer loop */ |
596 | velecsum += velec; |
597 | |
598 | fscal = felec; |
599 | |
600 | /* Calculate temporary vectorial force */ |
601 | tx = fscal*dx21; |
602 | ty = fscal*dy21; |
603 | tz = fscal*dz21; |
604 | |
605 | /* Update vectorial force */ |
606 | fix2 += tx; |
607 | fiy2 += ty; |
608 | fiz2 += tz; |
609 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
610 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
611 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
612 | |
613 | /************************** |
614 | * CALCULATE INTERACTIONS * |
615 | **************************/ |
616 | |
617 | r22 = rsq22*rinv22; |
618 | |
619 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
620 | rt = r22*vftabscale; |
621 | vfitab = rt; |
622 | vfeps = rt-vfitab; |
623 | vfitab = 3*4*vfitab; |
624 | |
625 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
626 | Y = vftab[vfitab]; |
627 | F = vftab[vfitab+1]; |
628 | Geps = vfeps*vftab[vfitab+2]; |
629 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
630 | Fp = F+Geps+Heps2; |
631 | VV = Y+vfeps*Fp; |
632 | velec = qq22*VV; |
633 | FF = Fp+Geps+2.0*Heps2; |
634 | felec = -qq22*FF*vftabscale*rinv22; |
635 | |
636 | /* Update potential sums from outer loop */ |
637 | velecsum += velec; |
638 | |
639 | fscal = felec; |
640 | |
641 | /* Calculate temporary vectorial force */ |
642 | tx = fscal*dx22; |
643 | ty = fscal*dy22; |
644 | tz = fscal*dz22; |
645 | |
646 | /* Update vectorial force */ |
647 | fix2 += tx; |
648 | fiy2 += ty; |
649 | fiz2 += tz; |
650 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
651 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
652 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
653 | |
654 | /* Inner loop uses 400 flops */ |
655 | } |
656 | /* End of innermost loop */ |
657 | |
658 | tx = ty = tz = 0; |
659 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
660 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
661 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
662 | tx += fix0; |
663 | ty += fiy0; |
664 | tz += fiz0; |
665 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
666 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
667 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
668 | tx += fix1; |
669 | ty += fiy1; |
670 | tz += fiz1; |
671 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
672 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
673 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
674 | tx += fix2; |
675 | ty += fiy2; |
676 | tz += fiz2; |
677 | fshift[i_shift_offset+XX0] += tx; |
678 | fshift[i_shift_offset+YY1] += ty; |
679 | fshift[i_shift_offset+ZZ2] += tz; |
680 | |
681 | ggid = gid[iidx]; |
682 | /* Update potential energies */ |
683 | kernel_data->energygrp_elec[ggid] += velecsum; |
684 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
685 | |
686 | /* Increment number of inner iterations */ |
687 | inneriter += j_index_end - j_index_start; |
688 | |
689 | /* Outer loop uses 32 flops */ |
690 | } |
691 | |
692 | /* Increment number of outer iterations */ |
693 | outeriter += nri; |
694 | |
695 | /* Update outer/inner flops */ |
696 | |
697 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*400)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*400; |
698 | } |
699 | /* |
700 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c |
701 | * Electrostatics interaction: CubicSplineTable |
702 | * VdW interaction: CubicSplineTable |
703 | * Geometry: Water3-Water3 |
704 | * Calculate force/pot: Force |
705 | */ |
706 | void |
707 | nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c |
708 | (t_nblist * gmx_restrict__restrict nlist, |
709 | rvec * gmx_restrict__restrict xx, |
710 | rvec * gmx_restrict__restrict ff, |
711 | t_forcerec * gmx_restrict__restrict fr, |
712 | t_mdatoms * gmx_restrict__restrict mdatoms, |
713 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
714 | t_nrnb * gmx_restrict__restrict nrnb) |
715 | { |
716 | int i_shift_offset,i_coord_offset,j_coord_offset; |
717 | int j_index_start,j_index_end; |
718 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
719 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
720 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
721 | real *shiftvec,*fshift,*x,*f; |
722 | int vdwioffset0; |
723 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
724 | int vdwioffset1; |
725 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
726 | int vdwioffset2; |
727 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
728 | int vdwjidx0; |
729 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
730 | int vdwjidx1; |
731 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
732 | int vdwjidx2; |
733 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
734 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
735 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
736 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
737 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
738 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
739 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
740 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
741 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
742 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
743 | real velec,felec,velecsum,facel,crf,krf,krf2; |
744 | real *charge; |
745 | int nvdwtype; |
746 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
747 | int *vdwtype; |
748 | real *vdwparam; |
749 | int vfitab; |
750 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
751 | real *vftab; |
752 | |
753 | x = xx[0]; |
754 | f = ff[0]; |
755 | |
756 | nri = nlist->nri; |
757 | iinr = nlist->iinr; |
758 | jindex = nlist->jindex; |
759 | jjnr = nlist->jjnr; |
760 | shiftidx = nlist->shift; |
761 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
762 | shiftvec = fr->shift_vec[0]; |
763 | fshift = fr->fshift[0]; |
764 | facel = fr->epsfac; |
765 | charge = mdatoms->chargeA; |
766 | nvdwtype = fr->ntype; |
767 | vdwparam = fr->nbfp; |
768 | vdwtype = mdatoms->typeA; |
769 | |
770 | vftab = kernel_data->table_elec_vdw->data; |
771 | vftabscale = kernel_data->table_elec_vdw->scale; |
772 | |
773 | /* Setup water-specific parameters */ |
774 | inr = nlist->iinr[0]; |
775 | iq0 = facel*charge[inr+0]; |
776 | iq1 = facel*charge[inr+1]; |
777 | iq2 = facel*charge[inr+2]; |
778 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
779 | |
780 | jq0 = charge[inr+0]; |
781 | jq1 = charge[inr+1]; |
782 | jq2 = charge[inr+2]; |
783 | vdwjidx0 = 2*vdwtype[inr+0]; |
784 | qq00 = iq0*jq0; |
785 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
786 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
787 | qq01 = iq0*jq1; |
788 | qq02 = iq0*jq2; |
789 | qq10 = iq1*jq0; |
790 | qq11 = iq1*jq1; |
791 | qq12 = iq1*jq2; |
792 | qq20 = iq2*jq0; |
793 | qq21 = iq2*jq1; |
794 | qq22 = iq2*jq2; |
795 | |
796 | outeriter = 0; |
797 | inneriter = 0; |
798 | |
799 | /* Start outer loop over neighborlists */ |
800 | for(iidx=0; iidx<nri; iidx++) |
801 | { |
802 | /* Load shift vector for this list */ |
803 | i_shift_offset = DIM3*shiftidx[iidx]; |
804 | shX = shiftvec[i_shift_offset+XX0]; |
805 | shY = shiftvec[i_shift_offset+YY1]; |
806 | shZ = shiftvec[i_shift_offset+ZZ2]; |
807 | |
808 | /* Load limits for loop over neighbors */ |
809 | j_index_start = jindex[iidx]; |
810 | j_index_end = jindex[iidx+1]; |
811 | |
812 | /* Get outer coordinate index */ |
813 | inr = iinr[iidx]; |
814 | i_coord_offset = DIM3*inr; |
815 | |
816 | /* Load i particle coords and add shift vector */ |
817 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
818 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
819 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
820 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
821 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
822 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
823 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
824 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
825 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
826 | |
827 | fix0 = 0.0; |
828 | fiy0 = 0.0; |
829 | fiz0 = 0.0; |
830 | fix1 = 0.0; |
831 | fiy1 = 0.0; |
832 | fiz1 = 0.0; |
833 | fix2 = 0.0; |
834 | fiy2 = 0.0; |
835 | fiz2 = 0.0; |
836 | |
837 | /* Start inner kernel loop */ |
838 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
839 | { |
840 | /* Get j neighbor index, and coordinate index */ |
841 | jnr = jjnr[jidx]; |
842 | j_coord_offset = DIM3*jnr; |
843 | |
844 | /* load j atom coordinates */ |
845 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
846 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
847 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
848 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
849 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
850 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
851 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
852 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
853 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
854 | |
855 | /* Calculate displacement vector */ |
856 | dx00 = ix0 - jx0; |
857 | dy00 = iy0 - jy0; |
858 | dz00 = iz0 - jz0; |
859 | dx01 = ix0 - jx1; |
860 | dy01 = iy0 - jy1; |
861 | dz01 = iz0 - jz1; |
862 | dx02 = ix0 - jx2; |
863 | dy02 = iy0 - jy2; |
864 | dz02 = iz0 - jz2; |
865 | dx10 = ix1 - jx0; |
866 | dy10 = iy1 - jy0; |
867 | dz10 = iz1 - jz0; |
868 | dx11 = ix1 - jx1; |
869 | dy11 = iy1 - jy1; |
870 | dz11 = iz1 - jz1; |
871 | dx12 = ix1 - jx2; |
872 | dy12 = iy1 - jy2; |
873 | dz12 = iz1 - jz2; |
874 | dx20 = ix2 - jx0; |
875 | dy20 = iy2 - jy0; |
876 | dz20 = iz2 - jz0; |
877 | dx21 = ix2 - jx1; |
878 | dy21 = iy2 - jy1; |
879 | dz21 = iz2 - jz1; |
880 | dx22 = ix2 - jx2; |
881 | dy22 = iy2 - jy2; |
882 | dz22 = iz2 - jz2; |
883 | |
884 | /* Calculate squared distance and things based on it */ |
885 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
886 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
887 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
888 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
889 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
890 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
891 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
892 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
893 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
894 | |
895 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
896 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
897 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
898 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
899 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
900 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
901 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
902 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
903 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
904 | |
905 | /************************** |
906 | * CALCULATE INTERACTIONS * |
907 | **************************/ |
908 | |
909 | r00 = rsq00*rinv00; |
910 | |
911 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
912 | rt = r00*vftabscale; |
913 | vfitab = rt; |
914 | vfeps = rt-vfitab; |
915 | vfitab = 3*4*vfitab; |
916 | |
917 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
918 | F = vftab[vfitab+1]; |
919 | Geps = vfeps*vftab[vfitab+2]; |
920 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
921 | Fp = F+Geps+Heps2; |
922 | FF = Fp+Geps+2.0*Heps2; |
923 | felec = -qq00*FF*vftabscale*rinv00; |
924 | |
925 | /* CUBIC SPLINE TABLE DISPERSION */ |
926 | vfitab += 4; |
927 | F = vftab[vfitab+1]; |
928 | Geps = vfeps*vftab[vfitab+2]; |
929 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
930 | Fp = F+Geps+Heps2; |
931 | FF = Fp+Geps+2.0*Heps2; |
932 | fvdw6 = c6_00*FF; |
933 | |
934 | /* CUBIC SPLINE TABLE REPULSION */ |
935 | F = vftab[vfitab+5]; |
936 | Geps = vfeps*vftab[vfitab+6]; |
937 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
938 | Fp = F+Geps+Heps2; |
939 | FF = Fp+Geps+2.0*Heps2; |
940 | fvdw12 = c12_00*FF; |
941 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
942 | |
943 | fscal = felec+fvdw; |
944 | |
945 | /* Calculate temporary vectorial force */ |
946 | tx = fscal*dx00; |
947 | ty = fscal*dy00; |
948 | tz = fscal*dz00; |
949 | |
950 | /* Update vectorial force */ |
951 | fix0 += tx; |
952 | fiy0 += ty; |
953 | fiz0 += tz; |
954 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
955 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
956 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
957 | |
958 | /************************** |
959 | * CALCULATE INTERACTIONS * |
960 | **************************/ |
961 | |
962 | r01 = rsq01*rinv01; |
963 | |
964 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
965 | rt = r01*vftabscale; |
966 | vfitab = rt; |
967 | vfeps = rt-vfitab; |
968 | vfitab = 3*4*vfitab; |
969 | |
970 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
971 | F = vftab[vfitab+1]; |
972 | Geps = vfeps*vftab[vfitab+2]; |
973 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
974 | Fp = F+Geps+Heps2; |
975 | FF = Fp+Geps+2.0*Heps2; |
976 | felec = -qq01*FF*vftabscale*rinv01; |
977 | |
978 | fscal = felec; |
979 | |
980 | /* Calculate temporary vectorial force */ |
981 | tx = fscal*dx01; |
982 | ty = fscal*dy01; |
983 | tz = fscal*dz01; |
984 | |
985 | /* Update vectorial force */ |
986 | fix0 += tx; |
987 | fiy0 += ty; |
988 | fiz0 += tz; |
989 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
990 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
991 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
992 | |
993 | /************************** |
994 | * CALCULATE INTERACTIONS * |
995 | **************************/ |
996 | |
997 | r02 = rsq02*rinv02; |
998 | |
999 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1000 | rt = r02*vftabscale; |
1001 | vfitab = rt; |
1002 | vfeps = rt-vfitab; |
1003 | vfitab = 3*4*vfitab; |
1004 | |
1005 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1006 | F = vftab[vfitab+1]; |
1007 | Geps = vfeps*vftab[vfitab+2]; |
1008 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1009 | Fp = F+Geps+Heps2; |
1010 | FF = Fp+Geps+2.0*Heps2; |
1011 | felec = -qq02*FF*vftabscale*rinv02; |
1012 | |
1013 | fscal = felec; |
1014 | |
1015 | /* Calculate temporary vectorial force */ |
1016 | tx = fscal*dx02; |
1017 | ty = fscal*dy02; |
1018 | tz = fscal*dz02; |
1019 | |
1020 | /* Update vectorial force */ |
1021 | fix0 += tx; |
1022 | fiy0 += ty; |
1023 | fiz0 += tz; |
1024 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1025 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1026 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1027 | |
1028 | /************************** |
1029 | * CALCULATE INTERACTIONS * |
1030 | **************************/ |
1031 | |
1032 | r10 = rsq10*rinv10; |
1033 | |
1034 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1035 | rt = r10*vftabscale; |
1036 | vfitab = rt; |
1037 | vfeps = rt-vfitab; |
1038 | vfitab = 3*4*vfitab; |
1039 | |
1040 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1041 | F = vftab[vfitab+1]; |
1042 | Geps = vfeps*vftab[vfitab+2]; |
1043 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1044 | Fp = F+Geps+Heps2; |
1045 | FF = Fp+Geps+2.0*Heps2; |
1046 | felec = -qq10*FF*vftabscale*rinv10; |
1047 | |
1048 | fscal = felec; |
1049 | |
1050 | /* Calculate temporary vectorial force */ |
1051 | tx = fscal*dx10; |
1052 | ty = fscal*dy10; |
1053 | tz = fscal*dz10; |
1054 | |
1055 | /* Update vectorial force */ |
1056 | fix1 += tx; |
1057 | fiy1 += ty; |
1058 | fiz1 += tz; |
1059 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1060 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1061 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1062 | |
1063 | /************************** |
1064 | * CALCULATE INTERACTIONS * |
1065 | **************************/ |
1066 | |
1067 | r11 = rsq11*rinv11; |
1068 | |
1069 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1070 | rt = r11*vftabscale; |
1071 | vfitab = rt; |
1072 | vfeps = rt-vfitab; |
1073 | vfitab = 3*4*vfitab; |
1074 | |
1075 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1076 | F = vftab[vfitab+1]; |
1077 | Geps = vfeps*vftab[vfitab+2]; |
1078 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1079 | Fp = F+Geps+Heps2; |
1080 | FF = Fp+Geps+2.0*Heps2; |
1081 | felec = -qq11*FF*vftabscale*rinv11; |
1082 | |
1083 | fscal = felec; |
1084 | |
1085 | /* Calculate temporary vectorial force */ |
1086 | tx = fscal*dx11; |
1087 | ty = fscal*dy11; |
1088 | tz = fscal*dz11; |
1089 | |
1090 | /* Update vectorial force */ |
1091 | fix1 += tx; |
1092 | fiy1 += ty; |
1093 | fiz1 += tz; |
1094 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1095 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1096 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1097 | |
1098 | /************************** |
1099 | * CALCULATE INTERACTIONS * |
1100 | **************************/ |
1101 | |
1102 | r12 = rsq12*rinv12; |
1103 | |
1104 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1105 | rt = r12*vftabscale; |
1106 | vfitab = rt; |
1107 | vfeps = rt-vfitab; |
1108 | vfitab = 3*4*vfitab; |
1109 | |
1110 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1111 | F = vftab[vfitab+1]; |
1112 | Geps = vfeps*vftab[vfitab+2]; |
1113 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1114 | Fp = F+Geps+Heps2; |
1115 | FF = Fp+Geps+2.0*Heps2; |
1116 | felec = -qq12*FF*vftabscale*rinv12; |
1117 | |
1118 | fscal = felec; |
1119 | |
1120 | /* Calculate temporary vectorial force */ |
1121 | tx = fscal*dx12; |
1122 | ty = fscal*dy12; |
1123 | tz = fscal*dz12; |
1124 | |
1125 | /* Update vectorial force */ |
1126 | fix1 += tx; |
1127 | fiy1 += ty; |
1128 | fiz1 += tz; |
1129 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1130 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1131 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1132 | |
1133 | /************************** |
1134 | * CALCULATE INTERACTIONS * |
1135 | **************************/ |
1136 | |
1137 | r20 = rsq20*rinv20; |
1138 | |
1139 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1140 | rt = r20*vftabscale; |
1141 | vfitab = rt; |
1142 | vfeps = rt-vfitab; |
1143 | vfitab = 3*4*vfitab; |
1144 | |
1145 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1146 | F = vftab[vfitab+1]; |
1147 | Geps = vfeps*vftab[vfitab+2]; |
1148 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1149 | Fp = F+Geps+Heps2; |
1150 | FF = Fp+Geps+2.0*Heps2; |
1151 | felec = -qq20*FF*vftabscale*rinv20; |
1152 | |
1153 | fscal = felec; |
1154 | |
1155 | /* Calculate temporary vectorial force */ |
1156 | tx = fscal*dx20; |
1157 | ty = fscal*dy20; |
1158 | tz = fscal*dz20; |
1159 | |
1160 | /* Update vectorial force */ |
1161 | fix2 += tx; |
1162 | fiy2 += ty; |
1163 | fiz2 += tz; |
1164 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1165 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1166 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1167 | |
1168 | /************************** |
1169 | * CALCULATE INTERACTIONS * |
1170 | **************************/ |
1171 | |
1172 | r21 = rsq21*rinv21; |
1173 | |
1174 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1175 | rt = r21*vftabscale; |
1176 | vfitab = rt; |
1177 | vfeps = rt-vfitab; |
1178 | vfitab = 3*4*vfitab; |
1179 | |
1180 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1181 | F = vftab[vfitab+1]; |
1182 | Geps = vfeps*vftab[vfitab+2]; |
1183 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1184 | Fp = F+Geps+Heps2; |
1185 | FF = Fp+Geps+2.0*Heps2; |
1186 | felec = -qq21*FF*vftabscale*rinv21; |
1187 | |
1188 | fscal = felec; |
1189 | |
1190 | /* Calculate temporary vectorial force */ |
1191 | tx = fscal*dx21; |
1192 | ty = fscal*dy21; |
1193 | tz = fscal*dz21; |
1194 | |
1195 | /* Update vectorial force */ |
1196 | fix2 += tx; |
1197 | fiy2 += ty; |
1198 | fiz2 += tz; |
1199 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1200 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1201 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1202 | |
1203 | /************************** |
1204 | * CALCULATE INTERACTIONS * |
1205 | **************************/ |
1206 | |
1207 | r22 = rsq22*rinv22; |
1208 | |
1209 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1210 | rt = r22*vftabscale; |
1211 | vfitab = rt; |
1212 | vfeps = rt-vfitab; |
1213 | vfitab = 3*4*vfitab; |
1214 | |
1215 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1216 | F = vftab[vfitab+1]; |
1217 | Geps = vfeps*vftab[vfitab+2]; |
1218 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1219 | Fp = F+Geps+Heps2; |
1220 | FF = Fp+Geps+2.0*Heps2; |
1221 | felec = -qq22*FF*vftabscale*rinv22; |
1222 | |
1223 | fscal = felec; |
1224 | |
1225 | /* Calculate temporary vectorial force */ |
1226 | tx = fscal*dx22; |
1227 | ty = fscal*dy22; |
1228 | tz = fscal*dz22; |
1229 | |
1230 | /* Update vectorial force */ |
1231 | fix2 += tx; |
1232 | fiy2 += ty; |
1233 | fiz2 += tz; |
1234 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1235 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1236 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1237 | |
1238 | /* Inner loop uses 356 flops */ |
1239 | } |
1240 | /* End of innermost loop */ |
1241 | |
1242 | tx = ty = tz = 0; |
1243 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1244 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1245 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1246 | tx += fix0; |
1247 | ty += fiy0; |
1248 | tz += fiz0; |
1249 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1250 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1251 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1252 | tx += fix1; |
1253 | ty += fiy1; |
1254 | tz += fiz1; |
1255 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1256 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1257 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1258 | tx += fix2; |
1259 | ty += fiy2; |
1260 | tz += fiz2; |
1261 | fshift[i_shift_offset+XX0] += tx; |
1262 | fshift[i_shift_offset+YY1] += ty; |
1263 | fshift[i_shift_offset+ZZ2] += tz; |
1264 | |
1265 | /* Increment number of inner iterations */ |
1266 | inneriter += j_index_end - j_index_start; |
1267 | |
1268 | /* Outer loop uses 30 flops */ |
1269 | } |
1270 | |
1271 | /* Increment number of outer iterations */ |
1272 | outeriter += nri; |
1273 | |
1274 | /* Update outer/inner flops */ |
1275 | |
1276 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*356)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *356; |
1277 | } |