File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_c.c |
Location: | line 746, 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_VdwLJ_GeomW3W3_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwLJ_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 = 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 | rinvsq00 = rinv00*rinv00; |
260 | |
261 | /************************** |
262 | * CALCULATE INTERACTIONS * |
263 | **************************/ |
264 | |
265 | r00 = rsq00*rinv00; |
266 | |
267 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
268 | rt = r00*vftabscale; |
269 | vfitab = rt; |
270 | vfeps = rt-vfitab; |
271 | vfitab = 1*4*vfitab; |
272 | |
273 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
274 | Y = vftab[vfitab]; |
275 | F = vftab[vfitab+1]; |
276 | Geps = vfeps*vftab[vfitab+2]; |
277 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
278 | Fp = F+Geps+Heps2; |
279 | VV = Y+vfeps*Fp; |
280 | velec = qq00*VV; |
281 | FF = Fp+Geps+2.0*Heps2; |
282 | felec = -qq00*FF*vftabscale*rinv00; |
283 | |
284 | /* LENNARD-JONES DISPERSION/REPULSION */ |
285 | |
286 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
287 | vvdw6 = c6_00*rinvsix; |
288 | vvdw12 = c12_00*rinvsix*rinvsix; |
289 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
290 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
291 | |
292 | /* Update potential sums from outer loop */ |
293 | velecsum += velec; |
294 | vvdwsum += vvdw; |
295 | |
296 | fscal = felec+fvdw; |
297 | |
298 | /* Calculate temporary vectorial force */ |
299 | tx = fscal*dx00; |
300 | ty = fscal*dy00; |
301 | tz = fscal*dz00; |
302 | |
303 | /* Update vectorial force */ |
304 | fix0 += tx; |
305 | fiy0 += ty; |
306 | fiz0 += tz; |
307 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
308 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
309 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
310 | |
311 | /************************** |
312 | * CALCULATE INTERACTIONS * |
313 | **************************/ |
314 | |
315 | r01 = rsq01*rinv01; |
316 | |
317 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
318 | rt = r01*vftabscale; |
319 | vfitab = rt; |
320 | vfeps = rt-vfitab; |
321 | vfitab = 1*4*vfitab; |
322 | |
323 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
324 | Y = vftab[vfitab]; |
325 | F = vftab[vfitab+1]; |
326 | Geps = vfeps*vftab[vfitab+2]; |
327 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
328 | Fp = F+Geps+Heps2; |
329 | VV = Y+vfeps*Fp; |
330 | velec = qq01*VV; |
331 | FF = Fp+Geps+2.0*Heps2; |
332 | felec = -qq01*FF*vftabscale*rinv01; |
333 | |
334 | /* Update potential sums from outer loop */ |
335 | velecsum += velec; |
336 | |
337 | fscal = felec; |
338 | |
339 | /* Calculate temporary vectorial force */ |
340 | tx = fscal*dx01; |
341 | ty = fscal*dy01; |
342 | tz = fscal*dz01; |
343 | |
344 | /* Update vectorial force */ |
345 | fix0 += tx; |
346 | fiy0 += ty; |
347 | fiz0 += tz; |
348 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
349 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
350 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
351 | |
352 | /************************** |
353 | * CALCULATE INTERACTIONS * |
354 | **************************/ |
355 | |
356 | r02 = rsq02*rinv02; |
357 | |
358 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
359 | rt = r02*vftabscale; |
360 | vfitab = rt; |
361 | vfeps = rt-vfitab; |
362 | vfitab = 1*4*vfitab; |
363 | |
364 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
365 | Y = vftab[vfitab]; |
366 | F = vftab[vfitab+1]; |
367 | Geps = vfeps*vftab[vfitab+2]; |
368 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
369 | Fp = F+Geps+Heps2; |
370 | VV = Y+vfeps*Fp; |
371 | velec = qq02*VV; |
372 | FF = Fp+Geps+2.0*Heps2; |
373 | felec = -qq02*FF*vftabscale*rinv02; |
374 | |
375 | /* Update potential sums from outer loop */ |
376 | velecsum += velec; |
377 | |
378 | fscal = felec; |
379 | |
380 | /* Calculate temporary vectorial force */ |
381 | tx = fscal*dx02; |
382 | ty = fscal*dy02; |
383 | tz = fscal*dz02; |
384 | |
385 | /* Update vectorial force */ |
386 | fix0 += tx; |
387 | fiy0 += ty; |
388 | fiz0 += tz; |
389 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
390 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
391 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
392 | |
393 | /************************** |
394 | * CALCULATE INTERACTIONS * |
395 | **************************/ |
396 | |
397 | r10 = rsq10*rinv10; |
398 | |
399 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
400 | rt = r10*vftabscale; |
401 | vfitab = rt; |
402 | vfeps = rt-vfitab; |
403 | vfitab = 1*4*vfitab; |
404 | |
405 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
406 | Y = vftab[vfitab]; |
407 | F = vftab[vfitab+1]; |
408 | Geps = vfeps*vftab[vfitab+2]; |
409 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
410 | Fp = F+Geps+Heps2; |
411 | VV = Y+vfeps*Fp; |
412 | velec = qq10*VV; |
413 | FF = Fp+Geps+2.0*Heps2; |
414 | felec = -qq10*FF*vftabscale*rinv10; |
415 | |
416 | /* Update potential sums from outer loop */ |
417 | velecsum += velec; |
418 | |
419 | fscal = felec; |
420 | |
421 | /* Calculate temporary vectorial force */ |
422 | tx = fscal*dx10; |
423 | ty = fscal*dy10; |
424 | tz = fscal*dz10; |
425 | |
426 | /* Update vectorial force */ |
427 | fix1 += tx; |
428 | fiy1 += ty; |
429 | fiz1 += tz; |
430 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
431 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
432 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
433 | |
434 | /************************** |
435 | * CALCULATE INTERACTIONS * |
436 | **************************/ |
437 | |
438 | r11 = rsq11*rinv11; |
439 | |
440 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
441 | rt = r11*vftabscale; |
442 | vfitab = rt; |
443 | vfeps = rt-vfitab; |
444 | vfitab = 1*4*vfitab; |
445 | |
446 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
447 | Y = vftab[vfitab]; |
448 | F = vftab[vfitab+1]; |
449 | Geps = vfeps*vftab[vfitab+2]; |
450 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
451 | Fp = F+Geps+Heps2; |
452 | VV = Y+vfeps*Fp; |
453 | velec = qq11*VV; |
454 | FF = Fp+Geps+2.0*Heps2; |
455 | felec = -qq11*FF*vftabscale*rinv11; |
456 | |
457 | /* Update potential sums from outer loop */ |
458 | velecsum += velec; |
459 | |
460 | fscal = felec; |
461 | |
462 | /* Calculate temporary vectorial force */ |
463 | tx = fscal*dx11; |
464 | ty = fscal*dy11; |
465 | tz = fscal*dz11; |
466 | |
467 | /* Update vectorial force */ |
468 | fix1 += tx; |
469 | fiy1 += ty; |
470 | fiz1 += tz; |
471 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
472 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
473 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
474 | |
475 | /************************** |
476 | * CALCULATE INTERACTIONS * |
477 | **************************/ |
478 | |
479 | r12 = rsq12*rinv12; |
480 | |
481 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
482 | rt = r12*vftabscale; |
483 | vfitab = rt; |
484 | vfeps = rt-vfitab; |
485 | vfitab = 1*4*vfitab; |
486 | |
487 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
488 | Y = vftab[vfitab]; |
489 | F = vftab[vfitab+1]; |
490 | Geps = vfeps*vftab[vfitab+2]; |
491 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
492 | Fp = F+Geps+Heps2; |
493 | VV = Y+vfeps*Fp; |
494 | velec = qq12*VV; |
495 | FF = Fp+Geps+2.0*Heps2; |
496 | felec = -qq12*FF*vftabscale*rinv12; |
497 | |
498 | /* Update potential sums from outer loop */ |
499 | velecsum += velec; |
500 | |
501 | fscal = felec; |
502 | |
503 | /* Calculate temporary vectorial force */ |
504 | tx = fscal*dx12; |
505 | ty = fscal*dy12; |
506 | tz = fscal*dz12; |
507 | |
508 | /* Update vectorial force */ |
509 | fix1 += tx; |
510 | fiy1 += ty; |
511 | fiz1 += tz; |
512 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
513 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
514 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
515 | |
516 | /************************** |
517 | * CALCULATE INTERACTIONS * |
518 | **************************/ |
519 | |
520 | r20 = rsq20*rinv20; |
521 | |
522 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
523 | rt = r20*vftabscale; |
524 | vfitab = rt; |
525 | vfeps = rt-vfitab; |
526 | vfitab = 1*4*vfitab; |
527 | |
528 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
529 | Y = vftab[vfitab]; |
530 | F = vftab[vfitab+1]; |
531 | Geps = vfeps*vftab[vfitab+2]; |
532 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
533 | Fp = F+Geps+Heps2; |
534 | VV = Y+vfeps*Fp; |
535 | velec = qq20*VV; |
536 | FF = Fp+Geps+2.0*Heps2; |
537 | felec = -qq20*FF*vftabscale*rinv20; |
538 | |
539 | /* Update potential sums from outer loop */ |
540 | velecsum += velec; |
541 | |
542 | fscal = felec; |
543 | |
544 | /* Calculate temporary vectorial force */ |
545 | tx = fscal*dx20; |
546 | ty = fscal*dy20; |
547 | tz = fscal*dz20; |
548 | |
549 | /* Update vectorial force */ |
550 | fix2 += tx; |
551 | fiy2 += ty; |
552 | fiz2 += tz; |
553 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
554 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
555 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
556 | |
557 | /************************** |
558 | * CALCULATE INTERACTIONS * |
559 | **************************/ |
560 | |
561 | r21 = rsq21*rinv21; |
562 | |
563 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
564 | rt = r21*vftabscale; |
565 | vfitab = rt; |
566 | vfeps = rt-vfitab; |
567 | vfitab = 1*4*vfitab; |
568 | |
569 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
570 | Y = vftab[vfitab]; |
571 | F = vftab[vfitab+1]; |
572 | Geps = vfeps*vftab[vfitab+2]; |
573 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
574 | Fp = F+Geps+Heps2; |
575 | VV = Y+vfeps*Fp; |
576 | velec = qq21*VV; |
577 | FF = Fp+Geps+2.0*Heps2; |
578 | felec = -qq21*FF*vftabscale*rinv21; |
579 | |
580 | /* Update potential sums from outer loop */ |
581 | velecsum += velec; |
582 | |
583 | fscal = felec; |
584 | |
585 | /* Calculate temporary vectorial force */ |
586 | tx = fscal*dx21; |
587 | ty = fscal*dy21; |
588 | tz = fscal*dz21; |
589 | |
590 | /* Update vectorial force */ |
591 | fix2 += tx; |
592 | fiy2 += ty; |
593 | fiz2 += tz; |
594 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
595 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
596 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
597 | |
598 | /************************** |
599 | * CALCULATE INTERACTIONS * |
600 | **************************/ |
601 | |
602 | r22 = rsq22*rinv22; |
603 | |
604 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
605 | rt = r22*vftabscale; |
606 | vfitab = rt; |
607 | vfeps = rt-vfitab; |
608 | vfitab = 1*4*vfitab; |
609 | |
610 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
611 | Y = vftab[vfitab]; |
612 | F = vftab[vfitab+1]; |
613 | Geps = vfeps*vftab[vfitab+2]; |
614 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
615 | Fp = F+Geps+Heps2; |
616 | VV = Y+vfeps*Fp; |
617 | velec = qq22*VV; |
618 | FF = Fp+Geps+2.0*Heps2; |
619 | felec = -qq22*FF*vftabscale*rinv22; |
620 | |
621 | /* Update potential sums from outer loop */ |
622 | velecsum += velec; |
623 | |
624 | fscal = felec; |
625 | |
626 | /* Calculate temporary vectorial force */ |
627 | tx = fscal*dx22; |
628 | ty = fscal*dy22; |
629 | tz = fscal*dz22; |
630 | |
631 | /* Update vectorial force */ |
632 | fix2 += tx; |
633 | fiy2 += ty; |
634 | fiz2 += tz; |
635 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
636 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
637 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
638 | |
639 | /* Inner loop uses 382 flops */ |
640 | } |
641 | /* End of innermost loop */ |
642 | |
643 | tx = ty = tz = 0; |
644 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
645 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
646 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
647 | tx += fix0; |
648 | ty += fiy0; |
649 | tz += fiz0; |
650 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
651 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
652 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
653 | tx += fix1; |
654 | ty += fiy1; |
655 | tz += fiz1; |
656 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
657 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
658 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
659 | tx += fix2; |
660 | ty += fiy2; |
661 | tz += fiz2; |
662 | fshift[i_shift_offset+XX0] += tx; |
663 | fshift[i_shift_offset+YY1] += ty; |
664 | fshift[i_shift_offset+ZZ2] += tz; |
665 | |
666 | ggid = gid[iidx]; |
667 | /* Update potential energies */ |
668 | kernel_data->energygrp_elec[ggid] += velecsum; |
669 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
670 | |
671 | /* Increment number of inner iterations */ |
672 | inneriter += j_index_end - j_index_start; |
673 | |
674 | /* Outer loop uses 32 flops */ |
675 | } |
676 | |
677 | /* Increment number of outer iterations */ |
678 | outeriter += nri; |
679 | |
680 | /* Update outer/inner flops */ |
681 | |
682 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*382)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*382; |
683 | } |
684 | /* |
685 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_c |
686 | * Electrostatics interaction: CubicSplineTable |
687 | * VdW interaction: LennardJones |
688 | * Geometry: Water3-Water3 |
689 | * Calculate force/pot: Force |
690 | */ |
691 | void |
692 | nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_c |
693 | (t_nblist * gmx_restrict__restrict nlist, |
694 | rvec * gmx_restrict__restrict xx, |
695 | rvec * gmx_restrict__restrict ff, |
696 | t_forcerec * gmx_restrict__restrict fr, |
697 | t_mdatoms * gmx_restrict__restrict mdatoms, |
698 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
699 | t_nrnb * gmx_restrict__restrict nrnb) |
700 | { |
701 | int i_shift_offset,i_coord_offset,j_coord_offset; |
702 | int j_index_start,j_index_end; |
703 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
704 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
705 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
706 | real *shiftvec,*fshift,*x,*f; |
707 | int vdwioffset0; |
708 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
709 | int vdwioffset1; |
710 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
711 | int vdwioffset2; |
712 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
713 | int vdwjidx0; |
714 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
715 | int vdwjidx1; |
716 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
717 | int vdwjidx2; |
718 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
719 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
720 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
721 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
722 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
723 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
724 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
725 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
726 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
727 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
728 | real velec,felec,velecsum,facel,crf,krf,krf2; |
729 | real *charge; |
730 | int nvdwtype; |
731 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
732 | int *vdwtype; |
733 | real *vdwparam; |
734 | int vfitab; |
735 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
736 | real *vftab; |
737 | |
738 | x = xx[0]; |
739 | f = ff[0]; |
740 | |
741 | nri = nlist->nri; |
742 | iinr = nlist->iinr; |
743 | jindex = nlist->jindex; |
744 | jjnr = nlist->jjnr; |
745 | shiftidx = nlist->shift; |
746 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
747 | shiftvec = fr->shift_vec[0]; |
748 | fshift = fr->fshift[0]; |
749 | facel = fr->epsfac; |
750 | charge = mdatoms->chargeA; |
751 | nvdwtype = fr->ntype; |
752 | vdwparam = fr->nbfp; |
753 | vdwtype = mdatoms->typeA; |
754 | |
755 | vftab = kernel_data->table_elec->data; |
756 | vftabscale = kernel_data->table_elec->scale; |
757 | |
758 | /* Setup water-specific parameters */ |
759 | inr = nlist->iinr[0]; |
760 | iq0 = facel*charge[inr+0]; |
761 | iq1 = facel*charge[inr+1]; |
762 | iq2 = facel*charge[inr+2]; |
763 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
764 | |
765 | jq0 = charge[inr+0]; |
766 | jq1 = charge[inr+1]; |
767 | jq2 = charge[inr+2]; |
768 | vdwjidx0 = 2*vdwtype[inr+0]; |
769 | qq00 = iq0*jq0; |
770 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
771 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
772 | qq01 = iq0*jq1; |
773 | qq02 = iq0*jq2; |
774 | qq10 = iq1*jq0; |
775 | qq11 = iq1*jq1; |
776 | qq12 = iq1*jq2; |
777 | qq20 = iq2*jq0; |
778 | qq21 = iq2*jq1; |
779 | qq22 = iq2*jq2; |
780 | |
781 | outeriter = 0; |
782 | inneriter = 0; |
783 | |
784 | /* Start outer loop over neighborlists */ |
785 | for(iidx=0; iidx<nri; iidx++) |
786 | { |
787 | /* Load shift vector for this list */ |
788 | i_shift_offset = DIM3*shiftidx[iidx]; |
789 | shX = shiftvec[i_shift_offset+XX0]; |
790 | shY = shiftvec[i_shift_offset+YY1]; |
791 | shZ = shiftvec[i_shift_offset+ZZ2]; |
792 | |
793 | /* Load limits for loop over neighbors */ |
794 | j_index_start = jindex[iidx]; |
795 | j_index_end = jindex[iidx+1]; |
796 | |
797 | /* Get outer coordinate index */ |
798 | inr = iinr[iidx]; |
799 | i_coord_offset = DIM3*inr; |
800 | |
801 | /* Load i particle coords and add shift vector */ |
802 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
803 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
804 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
805 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
806 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
807 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
808 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
809 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
810 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
811 | |
812 | fix0 = 0.0; |
813 | fiy0 = 0.0; |
814 | fiz0 = 0.0; |
815 | fix1 = 0.0; |
816 | fiy1 = 0.0; |
817 | fiz1 = 0.0; |
818 | fix2 = 0.0; |
819 | fiy2 = 0.0; |
820 | fiz2 = 0.0; |
821 | |
822 | /* Start inner kernel loop */ |
823 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
824 | { |
825 | /* Get j neighbor index, and coordinate index */ |
826 | jnr = jjnr[jidx]; |
827 | j_coord_offset = DIM3*jnr; |
828 | |
829 | /* load j atom coordinates */ |
830 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
831 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
832 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
833 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
834 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
835 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
836 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
837 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
838 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
839 | |
840 | /* Calculate displacement vector */ |
841 | dx00 = ix0 - jx0; |
842 | dy00 = iy0 - jy0; |
843 | dz00 = iz0 - jz0; |
844 | dx01 = ix0 - jx1; |
845 | dy01 = iy0 - jy1; |
846 | dz01 = iz0 - jz1; |
847 | dx02 = ix0 - jx2; |
848 | dy02 = iy0 - jy2; |
849 | dz02 = iz0 - jz2; |
850 | dx10 = ix1 - jx0; |
851 | dy10 = iy1 - jy0; |
852 | dz10 = iz1 - jz0; |
853 | dx11 = ix1 - jx1; |
854 | dy11 = iy1 - jy1; |
855 | dz11 = iz1 - jz1; |
856 | dx12 = ix1 - jx2; |
857 | dy12 = iy1 - jy2; |
858 | dz12 = iz1 - jz2; |
859 | dx20 = ix2 - jx0; |
860 | dy20 = iy2 - jy0; |
861 | dz20 = iz2 - jz0; |
862 | dx21 = ix2 - jx1; |
863 | dy21 = iy2 - jy1; |
864 | dz21 = iz2 - jz1; |
865 | dx22 = ix2 - jx2; |
866 | dy22 = iy2 - jy2; |
867 | dz22 = iz2 - jz2; |
868 | |
869 | /* Calculate squared distance and things based on it */ |
870 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
871 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
872 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
873 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
874 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
875 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
876 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
877 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
878 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
879 | |
880 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
881 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
882 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
883 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
884 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
885 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
886 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
887 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
888 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
889 | |
890 | rinvsq00 = rinv00*rinv00; |
891 | |
892 | /************************** |
893 | * CALCULATE INTERACTIONS * |
894 | **************************/ |
895 | |
896 | r00 = rsq00*rinv00; |
897 | |
898 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
899 | rt = r00*vftabscale; |
900 | vfitab = rt; |
901 | vfeps = rt-vfitab; |
902 | vfitab = 1*4*vfitab; |
903 | |
904 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
905 | F = vftab[vfitab+1]; |
906 | Geps = vfeps*vftab[vfitab+2]; |
907 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
908 | Fp = F+Geps+Heps2; |
909 | FF = Fp+Geps+2.0*Heps2; |
910 | felec = -qq00*FF*vftabscale*rinv00; |
911 | |
912 | /* LENNARD-JONES DISPERSION/REPULSION */ |
913 | |
914 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
915 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
916 | |
917 | fscal = felec+fvdw; |
918 | |
919 | /* Calculate temporary vectorial force */ |
920 | tx = fscal*dx00; |
921 | ty = fscal*dy00; |
922 | tz = fscal*dz00; |
923 | |
924 | /* Update vectorial force */ |
925 | fix0 += tx; |
926 | fiy0 += ty; |
927 | fiz0 += tz; |
928 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
929 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
930 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
931 | |
932 | /************************** |
933 | * CALCULATE INTERACTIONS * |
934 | **************************/ |
935 | |
936 | r01 = rsq01*rinv01; |
937 | |
938 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
939 | rt = r01*vftabscale; |
940 | vfitab = rt; |
941 | vfeps = rt-vfitab; |
942 | vfitab = 1*4*vfitab; |
943 | |
944 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
945 | F = vftab[vfitab+1]; |
946 | Geps = vfeps*vftab[vfitab+2]; |
947 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
948 | Fp = F+Geps+Heps2; |
949 | FF = Fp+Geps+2.0*Heps2; |
950 | felec = -qq01*FF*vftabscale*rinv01; |
951 | |
952 | fscal = felec; |
953 | |
954 | /* Calculate temporary vectorial force */ |
955 | tx = fscal*dx01; |
956 | ty = fscal*dy01; |
957 | tz = fscal*dz01; |
958 | |
959 | /* Update vectorial force */ |
960 | fix0 += tx; |
961 | fiy0 += ty; |
962 | fiz0 += tz; |
963 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
964 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
965 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
966 | |
967 | /************************** |
968 | * CALCULATE INTERACTIONS * |
969 | **************************/ |
970 | |
971 | r02 = rsq02*rinv02; |
972 | |
973 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
974 | rt = r02*vftabscale; |
975 | vfitab = rt; |
976 | vfeps = rt-vfitab; |
977 | vfitab = 1*4*vfitab; |
978 | |
979 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
980 | F = vftab[vfitab+1]; |
981 | Geps = vfeps*vftab[vfitab+2]; |
982 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
983 | Fp = F+Geps+Heps2; |
984 | FF = Fp+Geps+2.0*Heps2; |
985 | felec = -qq02*FF*vftabscale*rinv02; |
986 | |
987 | fscal = felec; |
988 | |
989 | /* Calculate temporary vectorial force */ |
990 | tx = fscal*dx02; |
991 | ty = fscal*dy02; |
992 | tz = fscal*dz02; |
993 | |
994 | /* Update vectorial force */ |
995 | fix0 += tx; |
996 | fiy0 += ty; |
997 | fiz0 += tz; |
998 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
999 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1000 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1001 | |
1002 | /************************** |
1003 | * CALCULATE INTERACTIONS * |
1004 | **************************/ |
1005 | |
1006 | r10 = rsq10*rinv10; |
1007 | |
1008 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1009 | rt = r10*vftabscale; |
1010 | vfitab = rt; |
1011 | vfeps = rt-vfitab; |
1012 | vfitab = 1*4*vfitab; |
1013 | |
1014 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1015 | F = vftab[vfitab+1]; |
1016 | Geps = vfeps*vftab[vfitab+2]; |
1017 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1018 | Fp = F+Geps+Heps2; |
1019 | FF = Fp+Geps+2.0*Heps2; |
1020 | felec = -qq10*FF*vftabscale*rinv10; |
1021 | |
1022 | fscal = felec; |
1023 | |
1024 | /* Calculate temporary vectorial force */ |
1025 | tx = fscal*dx10; |
1026 | ty = fscal*dy10; |
1027 | tz = fscal*dz10; |
1028 | |
1029 | /* Update vectorial force */ |
1030 | fix1 += tx; |
1031 | fiy1 += ty; |
1032 | fiz1 += tz; |
1033 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1034 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1035 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1036 | |
1037 | /************************** |
1038 | * CALCULATE INTERACTIONS * |
1039 | **************************/ |
1040 | |
1041 | r11 = rsq11*rinv11; |
1042 | |
1043 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1044 | rt = r11*vftabscale; |
1045 | vfitab = rt; |
1046 | vfeps = rt-vfitab; |
1047 | vfitab = 1*4*vfitab; |
1048 | |
1049 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1050 | F = vftab[vfitab+1]; |
1051 | Geps = vfeps*vftab[vfitab+2]; |
1052 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1053 | Fp = F+Geps+Heps2; |
1054 | FF = Fp+Geps+2.0*Heps2; |
1055 | felec = -qq11*FF*vftabscale*rinv11; |
1056 | |
1057 | fscal = felec; |
1058 | |
1059 | /* Calculate temporary vectorial force */ |
1060 | tx = fscal*dx11; |
1061 | ty = fscal*dy11; |
1062 | tz = fscal*dz11; |
1063 | |
1064 | /* Update vectorial force */ |
1065 | fix1 += tx; |
1066 | fiy1 += ty; |
1067 | fiz1 += tz; |
1068 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1069 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1070 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1071 | |
1072 | /************************** |
1073 | * CALCULATE INTERACTIONS * |
1074 | **************************/ |
1075 | |
1076 | r12 = rsq12*rinv12; |
1077 | |
1078 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1079 | rt = r12*vftabscale; |
1080 | vfitab = rt; |
1081 | vfeps = rt-vfitab; |
1082 | vfitab = 1*4*vfitab; |
1083 | |
1084 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1085 | F = vftab[vfitab+1]; |
1086 | Geps = vfeps*vftab[vfitab+2]; |
1087 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1088 | Fp = F+Geps+Heps2; |
1089 | FF = Fp+Geps+2.0*Heps2; |
1090 | felec = -qq12*FF*vftabscale*rinv12; |
1091 | |
1092 | fscal = felec; |
1093 | |
1094 | /* Calculate temporary vectorial force */ |
1095 | tx = fscal*dx12; |
1096 | ty = fscal*dy12; |
1097 | tz = fscal*dz12; |
1098 | |
1099 | /* Update vectorial force */ |
1100 | fix1 += tx; |
1101 | fiy1 += ty; |
1102 | fiz1 += tz; |
1103 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1104 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1105 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1106 | |
1107 | /************************** |
1108 | * CALCULATE INTERACTIONS * |
1109 | **************************/ |
1110 | |
1111 | r20 = rsq20*rinv20; |
1112 | |
1113 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1114 | rt = r20*vftabscale; |
1115 | vfitab = rt; |
1116 | vfeps = rt-vfitab; |
1117 | vfitab = 1*4*vfitab; |
1118 | |
1119 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1120 | F = vftab[vfitab+1]; |
1121 | Geps = vfeps*vftab[vfitab+2]; |
1122 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1123 | Fp = F+Geps+Heps2; |
1124 | FF = Fp+Geps+2.0*Heps2; |
1125 | felec = -qq20*FF*vftabscale*rinv20; |
1126 | |
1127 | fscal = felec; |
1128 | |
1129 | /* Calculate temporary vectorial force */ |
1130 | tx = fscal*dx20; |
1131 | ty = fscal*dy20; |
1132 | tz = fscal*dz20; |
1133 | |
1134 | /* Update vectorial force */ |
1135 | fix2 += tx; |
1136 | fiy2 += ty; |
1137 | fiz2 += tz; |
1138 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1139 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1140 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1141 | |
1142 | /************************** |
1143 | * CALCULATE INTERACTIONS * |
1144 | **************************/ |
1145 | |
1146 | r21 = rsq21*rinv21; |
1147 | |
1148 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1149 | rt = r21*vftabscale; |
1150 | vfitab = rt; |
1151 | vfeps = rt-vfitab; |
1152 | vfitab = 1*4*vfitab; |
1153 | |
1154 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1155 | F = vftab[vfitab+1]; |
1156 | Geps = vfeps*vftab[vfitab+2]; |
1157 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1158 | Fp = F+Geps+Heps2; |
1159 | FF = Fp+Geps+2.0*Heps2; |
1160 | felec = -qq21*FF*vftabscale*rinv21; |
1161 | |
1162 | fscal = felec; |
1163 | |
1164 | /* Calculate temporary vectorial force */ |
1165 | tx = fscal*dx21; |
1166 | ty = fscal*dy21; |
1167 | tz = fscal*dz21; |
1168 | |
1169 | /* Update vectorial force */ |
1170 | fix2 += tx; |
1171 | fiy2 += ty; |
1172 | fiz2 += tz; |
1173 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1174 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1175 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1176 | |
1177 | /************************** |
1178 | * CALCULATE INTERACTIONS * |
1179 | **************************/ |
1180 | |
1181 | r22 = rsq22*rinv22; |
1182 | |
1183 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1184 | rt = r22*vftabscale; |
1185 | vfitab = rt; |
1186 | vfeps = rt-vfitab; |
1187 | vfitab = 1*4*vfitab; |
1188 | |
1189 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1190 | F = vftab[vfitab+1]; |
1191 | Geps = vfeps*vftab[vfitab+2]; |
1192 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1193 | Fp = F+Geps+Heps2; |
1194 | FF = Fp+Geps+2.0*Heps2; |
1195 | felec = -qq22*FF*vftabscale*rinv22; |
1196 | |
1197 | fscal = felec; |
1198 | |
1199 | /* Calculate temporary vectorial force */ |
1200 | tx = fscal*dx22; |
1201 | ty = fscal*dy22; |
1202 | tz = fscal*dz22; |
1203 | |
1204 | /* Update vectorial force */ |
1205 | fix2 += tx; |
1206 | fiy2 += ty; |
1207 | fiz2 += tz; |
1208 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1209 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1210 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1211 | |
1212 | /* Inner loop uses 341 flops */ |
1213 | } |
1214 | /* End of innermost loop */ |
1215 | |
1216 | tx = ty = tz = 0; |
1217 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1218 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1219 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1220 | tx += fix0; |
1221 | ty += fiy0; |
1222 | tz += fiz0; |
1223 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1224 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1225 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1226 | tx += fix1; |
1227 | ty += fiy1; |
1228 | tz += fiz1; |
1229 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1230 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1231 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1232 | tx += fix2; |
1233 | ty += fiy2; |
1234 | tz += fiz2; |
1235 | fshift[i_shift_offset+XX0] += tx; |
1236 | fshift[i_shift_offset+YY1] += ty; |
1237 | fshift[i_shift_offset+ZZ2] += tz; |
1238 | |
1239 | /* Increment number of inner iterations */ |
1240 | inneriter += j_index_end - j_index_start; |
1241 | |
1242 | /* Outer loop uses 30 flops */ |
1243 | } |
1244 | |
1245 | /* Increment number of outer iterations */ |
1246 | outeriter += nri; |
1247 | |
1248 | /* Update outer/inner flops */ |
1249 | |
1250 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*341)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *341; |
1251 | } |