File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_GeomW4P1_c.c |
Location: | line 514, column 5 |
Description: | Value stored to 'ewtabhalfspace' 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 |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
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_ElecEwSh_VdwBhamSh_GeomW4P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water4-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwBhamSh_GeomW4P1_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 vdwioffset3; |
79 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
80 | int vdwjidx0; |
81 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
82 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
83 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
84 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
85 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
86 | real velec,felec,velecsum,facel,crf,krf,krf2; |
87 | real *charge; |
88 | int nvdwtype; |
89 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
90 | int *vdwtype; |
91 | real *vdwparam; |
92 | int ewitab; |
93 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
94 | real *ewtab; |
95 | |
96 | x = xx[0]; |
97 | f = ff[0]; |
98 | |
99 | nri = nlist->nri; |
100 | iinr = nlist->iinr; |
101 | jindex = nlist->jindex; |
102 | jjnr = nlist->jjnr; |
103 | shiftidx = nlist->shift; |
104 | gid = nlist->gid; |
105 | shiftvec = fr->shift_vec[0]; |
106 | fshift = fr->fshift[0]; |
107 | facel = fr->epsfac; |
108 | charge = mdatoms->chargeA; |
109 | nvdwtype = fr->ntype; |
110 | vdwparam = fr->nbfp; |
111 | vdwtype = mdatoms->typeA; |
112 | |
113 | sh_ewald = fr->ic->sh_ewald; |
114 | ewtab = fr->ic->tabq_coul_FDV0; |
115 | ewtabscale = fr->ic->tabq_scale; |
116 | ewtabhalfspace = 0.5/ewtabscale; |
117 | |
118 | /* Setup water-specific parameters */ |
119 | inr = nlist->iinr[0]; |
120 | iq1 = facel*charge[inr+1]; |
121 | iq2 = facel*charge[inr+2]; |
122 | iq3 = facel*charge[inr+3]; |
123 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
124 | |
125 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
126 | rcutoff = fr->rcoulomb; |
127 | rcutoff2 = rcutoff*rcutoff; |
128 | |
129 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
130 | rvdw = fr->rvdw; |
131 | |
132 | outeriter = 0; |
133 | inneriter = 0; |
134 | |
135 | /* Start outer loop over neighborlists */ |
136 | for(iidx=0; iidx<nri; iidx++) |
137 | { |
138 | /* Load shift vector for this list */ |
139 | i_shift_offset = DIM3*shiftidx[iidx]; |
140 | shX = shiftvec[i_shift_offset+XX0]; |
141 | shY = shiftvec[i_shift_offset+YY1]; |
142 | shZ = shiftvec[i_shift_offset+ZZ2]; |
143 | |
144 | /* Load limits for loop over neighbors */ |
145 | j_index_start = jindex[iidx]; |
146 | j_index_end = jindex[iidx+1]; |
147 | |
148 | /* Get outer coordinate index */ |
149 | inr = iinr[iidx]; |
150 | i_coord_offset = DIM3*inr; |
151 | |
152 | /* Load i particle coords and add shift vector */ |
153 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
154 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
155 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
156 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
157 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
158 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
159 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
160 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
161 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
162 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
163 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
164 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
165 | |
166 | fix0 = 0.0; |
167 | fiy0 = 0.0; |
168 | fiz0 = 0.0; |
169 | fix1 = 0.0; |
170 | fiy1 = 0.0; |
171 | fiz1 = 0.0; |
172 | fix2 = 0.0; |
173 | fiy2 = 0.0; |
174 | fiz2 = 0.0; |
175 | fix3 = 0.0; |
176 | fiy3 = 0.0; |
177 | fiz3 = 0.0; |
178 | |
179 | /* Reset potential sums */ |
180 | velecsum = 0.0; |
181 | vvdwsum = 0.0; |
182 | |
183 | /* Start inner kernel loop */ |
184 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
185 | { |
186 | /* Get j neighbor index, and coordinate index */ |
187 | jnr = jjnr[jidx]; |
188 | j_coord_offset = DIM3*jnr; |
189 | |
190 | /* load j atom coordinates */ |
191 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
192 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
193 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
194 | |
195 | /* Calculate displacement vector */ |
196 | dx00 = ix0 - jx0; |
197 | dy00 = iy0 - jy0; |
198 | dz00 = iz0 - jz0; |
199 | dx10 = ix1 - jx0; |
200 | dy10 = iy1 - jy0; |
201 | dz10 = iz1 - jz0; |
202 | dx20 = ix2 - jx0; |
203 | dy20 = iy2 - jy0; |
204 | dz20 = iz2 - jz0; |
205 | dx30 = ix3 - jx0; |
206 | dy30 = iy3 - jy0; |
207 | dz30 = iz3 - jz0; |
208 | |
209 | /* Calculate squared distance and things based on it */ |
210 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
211 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
212 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
213 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
214 | |
215 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
216 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
217 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
218 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
219 | |
220 | rinvsq00 = rinv00*rinv00; |
221 | rinvsq10 = rinv10*rinv10; |
222 | rinvsq20 = rinv20*rinv20; |
223 | rinvsq30 = rinv30*rinv30; |
224 | |
225 | /* Load parameters for j particles */ |
226 | jq0 = charge[jnr+0]; |
227 | vdwjidx0 = 3*vdwtype[jnr+0]; |
228 | |
229 | /************************** |
230 | * CALCULATE INTERACTIONS * |
231 | **************************/ |
232 | |
233 | if (rsq00<rcutoff2) |
234 | { |
235 | |
236 | r00 = rsq00*rinv00; |
237 | |
238 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
239 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
240 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
241 | |
242 | /* BUCKINGHAM DISPERSION/REPULSION */ |
243 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
244 | vvdw6 = c6_00*rinvsix; |
245 | br = cexp2_00*r00; |
246 | vvdwexp = cexp1_00*exp(-br); |
247 | vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
248 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
249 | |
250 | /* Update potential sums from outer loop */ |
251 | vvdwsum += vvdw; |
252 | |
253 | fscal = fvdw; |
254 | |
255 | /* Calculate temporary vectorial force */ |
256 | tx = fscal*dx00; |
257 | ty = fscal*dy00; |
258 | tz = fscal*dz00; |
259 | |
260 | /* Update vectorial force */ |
261 | fix0 += tx; |
262 | fiy0 += ty; |
263 | fiz0 += tz; |
264 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
265 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
266 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
267 | |
268 | } |
269 | |
270 | /************************** |
271 | * CALCULATE INTERACTIONS * |
272 | **************************/ |
273 | |
274 | if (rsq10<rcutoff2) |
275 | { |
276 | |
277 | r10 = rsq10*rinv10; |
278 | |
279 | qq10 = iq1*jq0; |
280 | |
281 | /* EWALD ELECTROSTATICS */ |
282 | |
283 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
284 | ewrt = r10*ewtabscale; |
285 | ewitab = ewrt; |
286 | eweps = ewrt-ewitab; |
287 | ewitab = 4*ewitab; |
288 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
289 | velec = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
290 | felec = qq10*rinv10*(rinvsq10-felec); |
291 | |
292 | /* Update potential sums from outer loop */ |
293 | velecsum += velec; |
294 | |
295 | fscal = felec; |
296 | |
297 | /* Calculate temporary vectorial force */ |
298 | tx = fscal*dx10; |
299 | ty = fscal*dy10; |
300 | tz = fscal*dz10; |
301 | |
302 | /* Update vectorial force */ |
303 | fix1 += tx; |
304 | fiy1 += ty; |
305 | fiz1 += tz; |
306 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
307 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
308 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
309 | |
310 | } |
311 | |
312 | /************************** |
313 | * CALCULATE INTERACTIONS * |
314 | **************************/ |
315 | |
316 | if (rsq20<rcutoff2) |
317 | { |
318 | |
319 | r20 = rsq20*rinv20; |
320 | |
321 | qq20 = iq2*jq0; |
322 | |
323 | /* EWALD ELECTROSTATICS */ |
324 | |
325 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
326 | ewrt = r20*ewtabscale; |
327 | ewitab = ewrt; |
328 | eweps = ewrt-ewitab; |
329 | ewitab = 4*ewitab; |
330 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
331 | velec = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
332 | felec = qq20*rinv20*(rinvsq20-felec); |
333 | |
334 | /* Update potential sums from outer loop */ |
335 | velecsum += velec; |
336 | |
337 | fscal = felec; |
338 | |
339 | /* Calculate temporary vectorial force */ |
340 | tx = fscal*dx20; |
341 | ty = fscal*dy20; |
342 | tz = fscal*dz20; |
343 | |
344 | /* Update vectorial force */ |
345 | fix2 += tx; |
346 | fiy2 += ty; |
347 | fiz2 += tz; |
348 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
349 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
350 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
351 | |
352 | } |
353 | |
354 | /************************** |
355 | * CALCULATE INTERACTIONS * |
356 | **************************/ |
357 | |
358 | if (rsq30<rcutoff2) |
359 | { |
360 | |
361 | r30 = rsq30*rinv30; |
362 | |
363 | qq30 = iq3*jq0; |
364 | |
365 | /* EWALD ELECTROSTATICS */ |
366 | |
367 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
368 | ewrt = r30*ewtabscale; |
369 | ewitab = ewrt; |
370 | eweps = ewrt-ewitab; |
371 | ewitab = 4*ewitab; |
372 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
373 | velec = qq30*((rinv30-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
374 | felec = qq30*rinv30*(rinvsq30-felec); |
375 | |
376 | /* Update potential sums from outer loop */ |
377 | velecsum += velec; |
378 | |
379 | fscal = felec; |
380 | |
381 | /* Calculate temporary vectorial force */ |
382 | tx = fscal*dx30; |
383 | ty = fscal*dy30; |
384 | tz = fscal*dz30; |
385 | |
386 | /* Update vectorial force */ |
387 | fix3 += tx; |
388 | fiy3 += ty; |
389 | fiz3 += tz; |
390 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
391 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
392 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
393 | |
394 | } |
395 | |
396 | /* Inner loop uses 218 flops */ |
397 | } |
398 | /* End of innermost loop */ |
399 | |
400 | tx = ty = tz = 0; |
401 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
402 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
403 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
404 | tx += fix0; |
405 | ty += fiy0; |
406 | tz += fiz0; |
407 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
408 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
409 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
410 | tx += fix1; |
411 | ty += fiy1; |
412 | tz += fiz1; |
413 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
414 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
415 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
416 | tx += fix2; |
417 | ty += fiy2; |
418 | tz += fiz2; |
419 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
420 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
421 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
422 | tx += fix3; |
423 | ty += fiy3; |
424 | tz += fiz3; |
425 | fshift[i_shift_offset+XX0] += tx; |
426 | fshift[i_shift_offset+YY1] += ty; |
427 | fshift[i_shift_offset+ZZ2] += tz; |
428 | |
429 | ggid = gid[iidx]; |
430 | /* Update potential energies */ |
431 | kernel_data->energygrp_elec[ggid] += velecsum; |
432 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
433 | |
434 | /* Increment number of inner iterations */ |
435 | inneriter += j_index_end - j_index_start; |
436 | |
437 | /* Outer loop uses 41 flops */ |
438 | } |
439 | |
440 | /* Increment number of outer iterations */ |
441 | outeriter += nri; |
442 | |
443 | /* Update outer/inner flops */ |
444 | |
445 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*218)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*41 + inneriter *218; |
446 | } |
447 | /* |
448 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwBhamSh_GeomW4P1_F_c |
449 | * Electrostatics interaction: Ewald |
450 | * VdW interaction: Buckingham |
451 | * Geometry: Water4-Particle |
452 | * Calculate force/pot: Force |
453 | */ |
454 | void |
455 | nb_kernel_ElecEwSh_VdwBhamSh_GeomW4P1_F_c |
456 | (t_nblist * gmx_restrict__restrict nlist, |
457 | rvec * gmx_restrict__restrict xx, |
458 | rvec * gmx_restrict__restrict ff, |
459 | t_forcerec * gmx_restrict__restrict fr, |
460 | t_mdatoms * gmx_restrict__restrict mdatoms, |
461 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
462 | t_nrnb * gmx_restrict__restrict nrnb) |
463 | { |
464 | int i_shift_offset,i_coord_offset,j_coord_offset; |
465 | int j_index_start,j_index_end; |
466 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
467 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
468 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
469 | real *shiftvec,*fshift,*x,*f; |
470 | int vdwioffset0; |
471 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
472 | int vdwioffset1; |
473 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
474 | int vdwioffset2; |
475 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
476 | int vdwioffset3; |
477 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
478 | int vdwjidx0; |
479 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
480 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
481 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
482 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
483 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
484 | real velec,felec,velecsum,facel,crf,krf,krf2; |
485 | real *charge; |
486 | int nvdwtype; |
487 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
488 | int *vdwtype; |
489 | real *vdwparam; |
490 | int ewitab; |
491 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
492 | real *ewtab; |
493 | |
494 | x = xx[0]; |
495 | f = ff[0]; |
496 | |
497 | nri = nlist->nri; |
498 | iinr = nlist->iinr; |
499 | jindex = nlist->jindex; |
500 | jjnr = nlist->jjnr; |
501 | shiftidx = nlist->shift; |
502 | gid = nlist->gid; |
503 | shiftvec = fr->shift_vec[0]; |
504 | fshift = fr->fshift[0]; |
505 | facel = fr->epsfac; |
506 | charge = mdatoms->chargeA; |
507 | nvdwtype = fr->ntype; |
508 | vdwparam = fr->nbfp; |
509 | vdwtype = mdatoms->typeA; |
510 | |
511 | sh_ewald = fr->ic->sh_ewald; |
512 | ewtab = fr->ic->tabq_coul_F; |
513 | ewtabscale = fr->ic->tabq_scale; |
514 | ewtabhalfspace = 0.5/ewtabscale; |
Value stored to 'ewtabhalfspace' is never read | |
515 | |
516 | /* Setup water-specific parameters */ |
517 | inr = nlist->iinr[0]; |
518 | iq1 = facel*charge[inr+1]; |
519 | iq2 = facel*charge[inr+2]; |
520 | iq3 = facel*charge[inr+3]; |
521 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
522 | |
523 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
524 | rcutoff = fr->rcoulomb; |
525 | rcutoff2 = rcutoff*rcutoff; |
526 | |
527 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
528 | rvdw = fr->rvdw; |
529 | |
530 | outeriter = 0; |
531 | inneriter = 0; |
532 | |
533 | /* Start outer loop over neighborlists */ |
534 | for(iidx=0; iidx<nri; iidx++) |
535 | { |
536 | /* Load shift vector for this list */ |
537 | i_shift_offset = DIM3*shiftidx[iidx]; |
538 | shX = shiftvec[i_shift_offset+XX0]; |
539 | shY = shiftvec[i_shift_offset+YY1]; |
540 | shZ = shiftvec[i_shift_offset+ZZ2]; |
541 | |
542 | /* Load limits for loop over neighbors */ |
543 | j_index_start = jindex[iidx]; |
544 | j_index_end = jindex[iidx+1]; |
545 | |
546 | /* Get outer coordinate index */ |
547 | inr = iinr[iidx]; |
548 | i_coord_offset = DIM3*inr; |
549 | |
550 | /* Load i particle coords and add shift vector */ |
551 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
552 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
553 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
554 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
555 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
556 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
557 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
558 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
559 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
560 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
561 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
562 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
563 | |
564 | fix0 = 0.0; |
565 | fiy0 = 0.0; |
566 | fiz0 = 0.0; |
567 | fix1 = 0.0; |
568 | fiy1 = 0.0; |
569 | fiz1 = 0.0; |
570 | fix2 = 0.0; |
571 | fiy2 = 0.0; |
572 | fiz2 = 0.0; |
573 | fix3 = 0.0; |
574 | fiy3 = 0.0; |
575 | fiz3 = 0.0; |
576 | |
577 | /* Start inner kernel loop */ |
578 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
579 | { |
580 | /* Get j neighbor index, and coordinate index */ |
581 | jnr = jjnr[jidx]; |
582 | j_coord_offset = DIM3*jnr; |
583 | |
584 | /* load j atom coordinates */ |
585 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
586 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
587 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
588 | |
589 | /* Calculate displacement vector */ |
590 | dx00 = ix0 - jx0; |
591 | dy00 = iy0 - jy0; |
592 | dz00 = iz0 - jz0; |
593 | dx10 = ix1 - jx0; |
594 | dy10 = iy1 - jy0; |
595 | dz10 = iz1 - jz0; |
596 | dx20 = ix2 - jx0; |
597 | dy20 = iy2 - jy0; |
598 | dz20 = iz2 - jz0; |
599 | dx30 = ix3 - jx0; |
600 | dy30 = iy3 - jy0; |
601 | dz30 = iz3 - jz0; |
602 | |
603 | /* Calculate squared distance and things based on it */ |
604 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
605 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
606 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
607 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
608 | |
609 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
610 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
611 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
612 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
613 | |
614 | rinvsq00 = rinv00*rinv00; |
615 | rinvsq10 = rinv10*rinv10; |
616 | rinvsq20 = rinv20*rinv20; |
617 | rinvsq30 = rinv30*rinv30; |
618 | |
619 | /* Load parameters for j particles */ |
620 | jq0 = charge[jnr+0]; |
621 | vdwjidx0 = 3*vdwtype[jnr+0]; |
622 | |
623 | /************************** |
624 | * CALCULATE INTERACTIONS * |
625 | **************************/ |
626 | |
627 | if (rsq00<rcutoff2) |
628 | { |
629 | |
630 | r00 = rsq00*rinv00; |
631 | |
632 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
633 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
634 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
635 | |
636 | /* BUCKINGHAM DISPERSION/REPULSION */ |
637 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
638 | vvdw6 = c6_00*rinvsix; |
639 | br = cexp2_00*r00; |
640 | vvdwexp = cexp1_00*exp(-br); |
641 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
642 | |
643 | fscal = fvdw; |
644 | |
645 | /* Calculate temporary vectorial force */ |
646 | tx = fscal*dx00; |
647 | ty = fscal*dy00; |
648 | tz = fscal*dz00; |
649 | |
650 | /* Update vectorial force */ |
651 | fix0 += tx; |
652 | fiy0 += ty; |
653 | fiz0 += tz; |
654 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
655 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
656 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
657 | |
658 | } |
659 | |
660 | /************************** |
661 | * CALCULATE INTERACTIONS * |
662 | **************************/ |
663 | |
664 | if (rsq10<rcutoff2) |
665 | { |
666 | |
667 | r10 = rsq10*rinv10; |
668 | |
669 | qq10 = iq1*jq0; |
670 | |
671 | /* EWALD ELECTROSTATICS */ |
672 | |
673 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
674 | ewrt = r10*ewtabscale; |
675 | ewitab = ewrt; |
676 | eweps = ewrt-ewitab; |
677 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
678 | felec = qq10*rinv10*(rinvsq10-felec); |
679 | |
680 | fscal = felec; |
681 | |
682 | /* Calculate temporary vectorial force */ |
683 | tx = fscal*dx10; |
684 | ty = fscal*dy10; |
685 | tz = fscal*dz10; |
686 | |
687 | /* Update vectorial force */ |
688 | fix1 += tx; |
689 | fiy1 += ty; |
690 | fiz1 += tz; |
691 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
692 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
693 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
694 | |
695 | } |
696 | |
697 | /************************** |
698 | * CALCULATE INTERACTIONS * |
699 | **************************/ |
700 | |
701 | if (rsq20<rcutoff2) |
702 | { |
703 | |
704 | r20 = rsq20*rinv20; |
705 | |
706 | qq20 = iq2*jq0; |
707 | |
708 | /* EWALD ELECTROSTATICS */ |
709 | |
710 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
711 | ewrt = r20*ewtabscale; |
712 | ewitab = ewrt; |
713 | eweps = ewrt-ewitab; |
714 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
715 | felec = qq20*rinv20*(rinvsq20-felec); |
716 | |
717 | fscal = felec; |
718 | |
719 | /* Calculate temporary vectorial force */ |
720 | tx = fscal*dx20; |
721 | ty = fscal*dy20; |
722 | tz = fscal*dz20; |
723 | |
724 | /* Update vectorial force */ |
725 | fix2 += tx; |
726 | fiy2 += ty; |
727 | fiz2 += tz; |
728 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
729 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
730 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
731 | |
732 | } |
733 | |
734 | /************************** |
735 | * CALCULATE INTERACTIONS * |
736 | **************************/ |
737 | |
738 | if (rsq30<rcutoff2) |
739 | { |
740 | |
741 | r30 = rsq30*rinv30; |
742 | |
743 | qq30 = iq3*jq0; |
744 | |
745 | /* EWALD ELECTROSTATICS */ |
746 | |
747 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
748 | ewrt = r30*ewtabscale; |
749 | ewitab = ewrt; |
750 | eweps = ewrt-ewitab; |
751 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
752 | felec = qq30*rinv30*(rinvsq30-felec); |
753 | |
754 | fscal = felec; |
755 | |
756 | /* Calculate temporary vectorial force */ |
757 | tx = fscal*dx30; |
758 | ty = fscal*dy30; |
759 | tz = fscal*dz30; |
760 | |
761 | /* Update vectorial force */ |
762 | fix3 += tx; |
763 | fiy3 += ty; |
764 | fiz3 += tz; |
765 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
766 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
767 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
768 | |
769 | } |
770 | |
771 | /* Inner loop uses 160 flops */ |
772 | } |
773 | /* End of innermost loop */ |
774 | |
775 | tx = ty = tz = 0; |
776 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
777 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
778 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
779 | tx += fix0; |
780 | ty += fiy0; |
781 | tz += fiz0; |
782 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
783 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
784 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
785 | tx += fix1; |
786 | ty += fiy1; |
787 | tz += fiz1; |
788 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
789 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
790 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
791 | tx += fix2; |
792 | ty += fiy2; |
793 | tz += fiz2; |
794 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
795 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
796 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
797 | tx += fix3; |
798 | ty += fiy3; |
799 | tz += fiz3; |
800 | fshift[i_shift_offset+XX0] += tx; |
801 | fshift[i_shift_offset+YY1] += ty; |
802 | fshift[i_shift_offset+ZZ2] += tz; |
803 | |
804 | /* Increment number of inner iterations */ |
805 | inneriter += j_index_end - j_index_start; |
806 | |
807 | /* Outer loop uses 39 flops */ |
808 | } |
809 | |
810 | /* Increment number of outer iterations */ |
811 | outeriter += nri; |
812 | |
813 | /* Update outer/inner flops */ |
814 | |
815 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*160)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*39 + inneriter *160; |
816 | } |