File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_c.c |
Location: | line 416, 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 |
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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_ElecRFCut_VdwBhamSh_GeomW3P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water3-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_VF_c |
58 | (t_nblist * gmx_restrict__restrict nlist, |
59 | rvec * gmx_restrict__restrict xx, |
60 | rvec * gmx_restrict__restrict ff, |
61 | t_forcerec * gmx_restrict__restrict fr, |
62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
64 | t_nrnb * gmx_restrict__restrict nrnb) |
65 | { |
66 | int i_shift_offset,i_coord_offset,j_coord_offset; |
67 | int j_index_start,j_index_end; |
68 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
69 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
70 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
71 | real *shiftvec,*fshift,*x,*f; |
72 | int vdwioffset0; |
73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
74 | int vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
81 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
82 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
83 | real velec,felec,velecsum,facel,crf,krf,krf2; |
84 | real *charge; |
85 | int nvdwtype; |
86 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
87 | int *vdwtype; |
88 | real *vdwparam; |
89 | |
90 | x = xx[0]; |
91 | f = ff[0]; |
92 | |
93 | nri = nlist->nri; |
94 | iinr = nlist->iinr; |
95 | jindex = nlist->jindex; |
96 | jjnr = nlist->jjnr; |
97 | shiftidx = nlist->shift; |
98 | gid = nlist->gid; |
99 | shiftvec = fr->shift_vec[0]; |
100 | fshift = fr->fshift[0]; |
101 | facel = fr->epsfac; |
102 | charge = mdatoms->chargeA; |
103 | krf = fr->ic->k_rf; |
104 | krf2 = krf*2.0; |
105 | crf = fr->ic->c_rf; |
106 | nvdwtype = fr->ntype; |
107 | vdwparam = fr->nbfp; |
108 | vdwtype = mdatoms->typeA; |
109 | |
110 | /* Setup water-specific parameters */ |
111 | inr = nlist->iinr[0]; |
112 | iq0 = facel*charge[inr+0]; |
113 | iq1 = facel*charge[inr+1]; |
114 | iq2 = facel*charge[inr+2]; |
115 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
116 | |
117 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
118 | rcutoff = fr->rcoulomb; |
119 | rcutoff2 = rcutoff*rcutoff; |
120 | |
121 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
122 | rvdw = fr->rvdw; |
123 | |
124 | outeriter = 0; |
125 | inneriter = 0; |
126 | |
127 | /* Start outer loop over neighborlists */ |
128 | for(iidx=0; iidx<nri; iidx++) |
129 | { |
130 | /* Load shift vector for this list */ |
131 | i_shift_offset = DIM3*shiftidx[iidx]; |
132 | shX = shiftvec[i_shift_offset+XX0]; |
133 | shY = shiftvec[i_shift_offset+YY1]; |
134 | shZ = shiftvec[i_shift_offset+ZZ2]; |
135 | |
136 | /* Load limits for loop over neighbors */ |
137 | j_index_start = jindex[iidx]; |
138 | j_index_end = jindex[iidx+1]; |
139 | |
140 | /* Get outer coordinate index */ |
141 | inr = iinr[iidx]; |
142 | i_coord_offset = DIM3*inr; |
143 | |
144 | /* Load i particle coords and add shift vector */ |
145 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
146 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
147 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
148 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
149 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
150 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
151 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
152 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
153 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
154 | |
155 | fix0 = 0.0; |
156 | fiy0 = 0.0; |
157 | fiz0 = 0.0; |
158 | fix1 = 0.0; |
159 | fiy1 = 0.0; |
160 | fiz1 = 0.0; |
161 | fix2 = 0.0; |
162 | fiy2 = 0.0; |
163 | fiz2 = 0.0; |
164 | |
165 | /* Reset potential sums */ |
166 | velecsum = 0.0; |
167 | vvdwsum = 0.0; |
168 | |
169 | /* Start inner kernel loop */ |
170 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
171 | { |
172 | /* Get j neighbor index, and coordinate index */ |
173 | jnr = jjnr[jidx]; |
174 | j_coord_offset = DIM3*jnr; |
175 | |
176 | /* load j atom coordinates */ |
177 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
178 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
179 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
180 | |
181 | /* Calculate displacement vector */ |
182 | dx00 = ix0 - jx0; |
183 | dy00 = iy0 - jy0; |
184 | dz00 = iz0 - jz0; |
185 | dx10 = ix1 - jx0; |
186 | dy10 = iy1 - jy0; |
187 | dz10 = iz1 - jz0; |
188 | dx20 = ix2 - jx0; |
189 | dy20 = iy2 - jy0; |
190 | dz20 = iz2 - jz0; |
191 | |
192 | /* Calculate squared distance and things based on it */ |
193 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
194 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
195 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
196 | |
197 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
198 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
199 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
200 | |
201 | rinvsq00 = rinv00*rinv00; |
202 | rinvsq10 = rinv10*rinv10; |
203 | rinvsq20 = rinv20*rinv20; |
204 | |
205 | /* Load parameters for j particles */ |
206 | jq0 = charge[jnr+0]; |
207 | vdwjidx0 = 3*vdwtype[jnr+0]; |
208 | |
209 | /************************** |
210 | * CALCULATE INTERACTIONS * |
211 | **************************/ |
212 | |
213 | if (rsq00<rcutoff2) |
214 | { |
215 | |
216 | r00 = rsq00*rinv00; |
217 | |
218 | qq00 = iq0*jq0; |
219 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
220 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
221 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
222 | |
223 | /* REACTION-FIELD ELECTROSTATICS */ |
224 | velec = qq00*(rinv00+krf*rsq00-crf); |
225 | felec = qq00*(rinv00*rinvsq00-krf2); |
226 | |
227 | /* BUCKINGHAM DISPERSION/REPULSION */ |
228 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
229 | vvdw6 = c6_00*rinvsix; |
230 | br = cexp2_00*r00; |
231 | vvdwexp = cexp1_00*exp(-br); |
232 | vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
233 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
234 | |
235 | /* Update potential sums from outer loop */ |
236 | velecsum += velec; |
237 | vvdwsum += vvdw; |
238 | |
239 | fscal = felec+fvdw; |
240 | |
241 | /* Calculate temporary vectorial force */ |
242 | tx = fscal*dx00; |
243 | ty = fscal*dy00; |
244 | tz = fscal*dz00; |
245 | |
246 | /* Update vectorial force */ |
247 | fix0 += tx; |
248 | fiy0 += ty; |
249 | fiz0 += tz; |
250 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
251 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
252 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
253 | |
254 | } |
255 | |
256 | /************************** |
257 | * CALCULATE INTERACTIONS * |
258 | **************************/ |
259 | |
260 | if (rsq10<rcutoff2) |
261 | { |
262 | |
263 | qq10 = iq1*jq0; |
264 | |
265 | /* REACTION-FIELD ELECTROSTATICS */ |
266 | velec = qq10*(rinv10+krf*rsq10-crf); |
267 | felec = qq10*(rinv10*rinvsq10-krf2); |
268 | |
269 | /* Update potential sums from outer loop */ |
270 | velecsum += velec; |
271 | |
272 | fscal = felec; |
273 | |
274 | /* Calculate temporary vectorial force */ |
275 | tx = fscal*dx10; |
276 | ty = fscal*dy10; |
277 | tz = fscal*dz10; |
278 | |
279 | /* Update vectorial force */ |
280 | fix1 += tx; |
281 | fiy1 += ty; |
282 | fiz1 += tz; |
283 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
284 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
285 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
286 | |
287 | } |
288 | |
289 | /************************** |
290 | * CALCULATE INTERACTIONS * |
291 | **************************/ |
292 | |
293 | if (rsq20<rcutoff2) |
294 | { |
295 | |
296 | qq20 = iq2*jq0; |
297 | |
298 | /* REACTION-FIELD ELECTROSTATICS */ |
299 | velec = qq20*(rinv20+krf*rsq20-crf); |
300 | felec = qq20*(rinv20*rinvsq20-krf2); |
301 | |
302 | /* Update potential sums from outer loop */ |
303 | velecsum += velec; |
304 | |
305 | fscal = felec; |
306 | |
307 | /* Calculate temporary vectorial force */ |
308 | tx = fscal*dx20; |
309 | ty = fscal*dy20; |
310 | tz = fscal*dz20; |
311 | |
312 | /* Update vectorial force */ |
313 | fix2 += tx; |
314 | fiy2 += ty; |
315 | fiz2 += tz; |
316 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
317 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
318 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
319 | |
320 | } |
321 | |
322 | /* Inner loop uses 166 flops */ |
323 | } |
324 | /* End of innermost loop */ |
325 | |
326 | tx = ty = tz = 0; |
327 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
328 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
329 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
330 | tx += fix0; |
331 | ty += fiy0; |
332 | tz += fiz0; |
333 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
334 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
335 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
336 | tx += fix1; |
337 | ty += fiy1; |
338 | tz += fiz1; |
339 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
340 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
341 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
342 | tx += fix2; |
343 | ty += fiy2; |
344 | tz += fiz2; |
345 | fshift[i_shift_offset+XX0] += tx; |
346 | fshift[i_shift_offset+YY1] += ty; |
347 | fshift[i_shift_offset+ZZ2] += tz; |
348 | |
349 | ggid = gid[iidx]; |
350 | /* Update potential energies */ |
351 | kernel_data->energygrp_elec[ggid] += velecsum; |
352 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
353 | |
354 | /* Increment number of inner iterations */ |
355 | inneriter += j_index_end - j_index_start; |
356 | |
357 | /* Outer loop uses 32 flops */ |
358 | } |
359 | |
360 | /* Increment number of outer iterations */ |
361 | outeriter += nri; |
362 | |
363 | /* Update outer/inner flops */ |
364 | |
365 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*166)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*32 + inneriter *166; |
366 | } |
367 | /* |
368 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c |
369 | * Electrostatics interaction: ReactionField |
370 | * VdW interaction: Buckingham |
371 | * Geometry: Water3-Particle |
372 | * Calculate force/pot: Force |
373 | */ |
374 | void |
375 | nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c |
376 | (t_nblist * gmx_restrict__restrict nlist, |
377 | rvec * gmx_restrict__restrict xx, |
378 | rvec * gmx_restrict__restrict ff, |
379 | t_forcerec * gmx_restrict__restrict fr, |
380 | t_mdatoms * gmx_restrict__restrict mdatoms, |
381 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
382 | t_nrnb * gmx_restrict__restrict nrnb) |
383 | { |
384 | int i_shift_offset,i_coord_offset,j_coord_offset; |
385 | int j_index_start,j_index_end; |
386 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
387 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
388 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
389 | real *shiftvec,*fshift,*x,*f; |
390 | int vdwioffset0; |
391 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
392 | int vdwioffset1; |
393 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
394 | int vdwioffset2; |
395 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
396 | int vdwjidx0; |
397 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
398 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
399 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
400 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
401 | real velec,felec,velecsum,facel,crf,krf,krf2; |
402 | real *charge; |
403 | int nvdwtype; |
404 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
405 | int *vdwtype; |
406 | real *vdwparam; |
407 | |
408 | x = xx[0]; |
409 | f = ff[0]; |
410 | |
411 | nri = nlist->nri; |
412 | iinr = nlist->iinr; |
413 | jindex = nlist->jindex; |
414 | jjnr = nlist->jjnr; |
415 | shiftidx = nlist->shift; |
416 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
417 | shiftvec = fr->shift_vec[0]; |
418 | fshift = fr->fshift[0]; |
419 | facel = fr->epsfac; |
420 | charge = mdatoms->chargeA; |
421 | krf = fr->ic->k_rf; |
422 | krf2 = krf*2.0; |
423 | crf = fr->ic->c_rf; |
424 | nvdwtype = fr->ntype; |
425 | vdwparam = fr->nbfp; |
426 | vdwtype = mdatoms->typeA; |
427 | |
428 | /* Setup water-specific parameters */ |
429 | inr = nlist->iinr[0]; |
430 | iq0 = facel*charge[inr+0]; |
431 | iq1 = facel*charge[inr+1]; |
432 | iq2 = facel*charge[inr+2]; |
433 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
434 | |
435 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
436 | rcutoff = fr->rcoulomb; |
437 | rcutoff2 = rcutoff*rcutoff; |
438 | |
439 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
440 | rvdw = fr->rvdw; |
441 | |
442 | outeriter = 0; |
443 | inneriter = 0; |
444 | |
445 | /* Start outer loop over neighborlists */ |
446 | for(iidx=0; iidx<nri; iidx++) |
447 | { |
448 | /* Load shift vector for this list */ |
449 | i_shift_offset = DIM3*shiftidx[iidx]; |
450 | shX = shiftvec[i_shift_offset+XX0]; |
451 | shY = shiftvec[i_shift_offset+YY1]; |
452 | shZ = shiftvec[i_shift_offset+ZZ2]; |
453 | |
454 | /* Load limits for loop over neighbors */ |
455 | j_index_start = jindex[iidx]; |
456 | j_index_end = jindex[iidx+1]; |
457 | |
458 | /* Get outer coordinate index */ |
459 | inr = iinr[iidx]; |
460 | i_coord_offset = DIM3*inr; |
461 | |
462 | /* Load i particle coords and add shift vector */ |
463 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
464 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
465 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
466 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
467 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
468 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
469 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
470 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
471 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
472 | |
473 | fix0 = 0.0; |
474 | fiy0 = 0.0; |
475 | fiz0 = 0.0; |
476 | fix1 = 0.0; |
477 | fiy1 = 0.0; |
478 | fiz1 = 0.0; |
479 | fix2 = 0.0; |
480 | fiy2 = 0.0; |
481 | fiz2 = 0.0; |
482 | |
483 | /* Start inner kernel loop */ |
484 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
485 | { |
486 | /* Get j neighbor index, and coordinate index */ |
487 | jnr = jjnr[jidx]; |
488 | j_coord_offset = DIM3*jnr; |
489 | |
490 | /* load j atom coordinates */ |
491 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
492 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
493 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
494 | |
495 | /* Calculate displacement vector */ |
496 | dx00 = ix0 - jx0; |
497 | dy00 = iy0 - jy0; |
498 | dz00 = iz0 - jz0; |
499 | dx10 = ix1 - jx0; |
500 | dy10 = iy1 - jy0; |
501 | dz10 = iz1 - jz0; |
502 | dx20 = ix2 - jx0; |
503 | dy20 = iy2 - jy0; |
504 | dz20 = iz2 - jz0; |
505 | |
506 | /* Calculate squared distance and things based on it */ |
507 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
508 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
509 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
510 | |
511 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
512 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
513 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
514 | |
515 | rinvsq00 = rinv00*rinv00; |
516 | rinvsq10 = rinv10*rinv10; |
517 | rinvsq20 = rinv20*rinv20; |
518 | |
519 | /* Load parameters for j particles */ |
520 | jq0 = charge[jnr+0]; |
521 | vdwjidx0 = 3*vdwtype[jnr+0]; |
522 | |
523 | /************************** |
524 | * CALCULATE INTERACTIONS * |
525 | **************************/ |
526 | |
527 | if (rsq00<rcutoff2) |
528 | { |
529 | |
530 | r00 = rsq00*rinv00; |
531 | |
532 | qq00 = iq0*jq0; |
533 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
534 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
535 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
536 | |
537 | /* REACTION-FIELD ELECTROSTATICS */ |
538 | felec = qq00*(rinv00*rinvsq00-krf2); |
539 | |
540 | /* BUCKINGHAM DISPERSION/REPULSION */ |
541 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
542 | vvdw6 = c6_00*rinvsix; |
543 | br = cexp2_00*r00; |
544 | vvdwexp = cexp1_00*exp(-br); |
545 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
546 | |
547 | fscal = felec+fvdw; |
548 | |
549 | /* Calculate temporary vectorial force */ |
550 | tx = fscal*dx00; |
551 | ty = fscal*dy00; |
552 | tz = fscal*dz00; |
553 | |
554 | /* Update vectorial force */ |
555 | fix0 += tx; |
556 | fiy0 += ty; |
557 | fiz0 += tz; |
558 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
559 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
560 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
561 | |
562 | } |
563 | |
564 | /************************** |
565 | * CALCULATE INTERACTIONS * |
566 | **************************/ |
567 | |
568 | if (rsq10<rcutoff2) |
569 | { |
570 | |
571 | qq10 = iq1*jq0; |
572 | |
573 | /* REACTION-FIELD ELECTROSTATICS */ |
574 | felec = qq10*(rinv10*rinvsq10-krf2); |
575 | |
576 | fscal = felec; |
577 | |
578 | /* Calculate temporary vectorial force */ |
579 | tx = fscal*dx10; |
580 | ty = fscal*dy10; |
581 | tz = fscal*dz10; |
582 | |
583 | /* Update vectorial force */ |
584 | fix1 += tx; |
585 | fiy1 += ty; |
586 | fiz1 += tz; |
587 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
588 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
589 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
590 | |
591 | } |
592 | |
593 | /************************** |
594 | * CALCULATE INTERACTIONS * |
595 | **************************/ |
596 | |
597 | if (rsq20<rcutoff2) |
598 | { |
599 | |
600 | qq20 = iq2*jq0; |
601 | |
602 | /* REACTION-FIELD ELECTROSTATICS */ |
603 | felec = qq20*(rinv20*rinvsq20-krf2); |
604 | |
605 | fscal = felec; |
606 | |
607 | /* Calculate temporary vectorial force */ |
608 | tx = fscal*dx20; |
609 | ty = fscal*dy20; |
610 | tz = fscal*dz20; |
611 | |
612 | /* Update vectorial force */ |
613 | fix2 += tx; |
614 | fiy2 += ty; |
615 | fiz2 += tz; |
616 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
617 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
618 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
619 | |
620 | } |
621 | |
622 | /* Inner loop uses 117 flops */ |
623 | } |
624 | /* End of innermost loop */ |
625 | |
626 | tx = ty = tz = 0; |
627 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
628 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
629 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
630 | tx += fix0; |
631 | ty += fiy0; |
632 | tz += fiz0; |
633 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
634 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
635 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
636 | tx += fix1; |
637 | ty += fiy1; |
638 | tz += fiz1; |
639 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
640 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
641 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
642 | tx += fix2; |
643 | ty += fiy2; |
644 | tz += fiz2; |
645 | fshift[i_shift_offset+XX0] += tx; |
646 | fshift[i_shift_offset+YY1] += ty; |
647 | fshift[i_shift_offset+ZZ2] += tz; |
648 | |
649 | /* Increment number of inner iterations */ |
650 | inneriter += j_index_end - j_index_start; |
651 | |
652 | /* Outer loop uses 30 flops */ |
653 | } |
654 | |
655 | /* Increment number of outer iterations */ |
656 | outeriter += nri; |
657 | |
658 | /* Update outer/inner flops */ |
659 | |
660 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*30 + inneriter *117; |
661 | } |