File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_c.c |
Location: | line 482, 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 | * |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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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_VdwLJEwSh_GeomW3P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Water3-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwLJEwSh_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 | real c6grid_00; |
90 | real c6grid_10; |
91 | real c6grid_20; |
92 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
93 | real *vdwgridparam; |
94 | int ewitab; |
95 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
96 | real *ewtab; |
97 | |
98 | x = xx[0]; |
99 | f = ff[0]; |
100 | |
101 | nri = nlist->nri; |
102 | iinr = nlist->iinr; |
103 | jindex = nlist->jindex; |
104 | jjnr = nlist->jjnr; |
105 | shiftidx = nlist->shift; |
106 | gid = nlist->gid; |
107 | shiftvec = fr->shift_vec[0]; |
108 | fshift = fr->fshift[0]; |
109 | facel = fr->epsfac; |
110 | charge = mdatoms->chargeA; |
111 | nvdwtype = fr->ntype; |
112 | vdwparam = fr->nbfp; |
113 | vdwtype = mdatoms->typeA; |
114 | vdwgridparam = fr->ljpme_c6grid; |
115 | ewclj = fr->ewaldcoeff_lj; |
116 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
117 | ewclj2 = ewclj*ewclj; |
118 | ewclj6 = ewclj2*ewclj2*ewclj2; |
119 | |
120 | sh_ewald = fr->ic->sh_ewald; |
121 | ewtab = fr->ic->tabq_coul_FDV0; |
122 | ewtabscale = fr->ic->tabq_scale; |
123 | ewtabhalfspace = 0.5/ewtabscale; |
124 | |
125 | /* Setup water-specific parameters */ |
126 | inr = nlist->iinr[0]; |
127 | iq0 = facel*charge[inr+0]; |
128 | iq1 = facel*charge[inr+1]; |
129 | iq2 = facel*charge[inr+2]; |
130 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
131 | |
132 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
133 | rcutoff = fr->rcoulomb; |
134 | rcutoff2 = rcutoff*rcutoff; |
135 | |
136 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
137 | rvdw = fr->rvdw; |
138 | |
139 | outeriter = 0; |
140 | inneriter = 0; |
141 | |
142 | /* Start outer loop over neighborlists */ |
143 | for(iidx=0; iidx<nri; iidx++) |
144 | { |
145 | /* Load shift vector for this list */ |
146 | i_shift_offset = DIM3*shiftidx[iidx]; |
147 | shX = shiftvec[i_shift_offset+XX0]; |
148 | shY = shiftvec[i_shift_offset+YY1]; |
149 | shZ = shiftvec[i_shift_offset+ZZ2]; |
150 | |
151 | /* Load limits for loop over neighbors */ |
152 | j_index_start = jindex[iidx]; |
153 | j_index_end = jindex[iidx+1]; |
154 | |
155 | /* Get outer coordinate index */ |
156 | inr = iinr[iidx]; |
157 | i_coord_offset = DIM3*inr; |
158 | |
159 | /* Load i particle coords and add shift vector */ |
160 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
161 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
162 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
163 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
164 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
165 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
166 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
167 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
168 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
169 | |
170 | fix0 = 0.0; |
171 | fiy0 = 0.0; |
172 | fiz0 = 0.0; |
173 | fix1 = 0.0; |
174 | fiy1 = 0.0; |
175 | fiz1 = 0.0; |
176 | fix2 = 0.0; |
177 | fiy2 = 0.0; |
178 | fiz2 = 0.0; |
179 | |
180 | /* Reset potential sums */ |
181 | velecsum = 0.0; |
182 | vvdwsum = 0.0; |
183 | |
184 | /* Start inner kernel loop */ |
185 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
186 | { |
187 | /* Get j neighbor index, and coordinate index */ |
188 | jnr = jjnr[jidx]; |
189 | j_coord_offset = DIM3*jnr; |
190 | |
191 | /* load j atom coordinates */ |
192 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
193 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
194 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
195 | |
196 | /* Calculate displacement vector */ |
197 | dx00 = ix0 - jx0; |
198 | dy00 = iy0 - jy0; |
199 | dz00 = iz0 - jz0; |
200 | dx10 = ix1 - jx0; |
201 | dy10 = iy1 - jy0; |
202 | dz10 = iz1 - jz0; |
203 | dx20 = ix2 - jx0; |
204 | dy20 = iy2 - jy0; |
205 | dz20 = iz2 - jz0; |
206 | |
207 | /* Calculate squared distance and things based on it */ |
208 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
209 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
210 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
211 | |
212 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
213 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
214 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
215 | |
216 | rinvsq00 = rinv00*rinv00; |
217 | rinvsq10 = rinv10*rinv10; |
218 | rinvsq20 = rinv20*rinv20; |
219 | |
220 | /* Load parameters for j particles */ |
221 | jq0 = charge[jnr+0]; |
222 | vdwjidx0 = 2*vdwtype[jnr+0]; |
223 | |
224 | /************************** |
225 | * CALCULATE INTERACTIONS * |
226 | **************************/ |
227 | |
228 | if (rsq00<rcutoff2) |
229 | { |
230 | |
231 | r00 = rsq00*rinv00; |
232 | |
233 | qq00 = iq0*jq0; |
234 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
235 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
236 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
237 | |
238 | /* EWALD ELECTROSTATICS */ |
239 | |
240 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
241 | ewrt = r00*ewtabscale; |
242 | ewitab = ewrt; |
243 | eweps = ewrt-ewitab; |
244 | ewitab = 4*ewitab; |
245 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
246 | velec = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
247 | felec = qq00*rinv00*(rinvsq00-felec); |
248 | |
249 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
250 | ewcljrsq = ewclj2*rsq00; |
251 | exponent = exp(-ewcljrsq); |
252 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
253 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
254 | vvdw12 = c12_00*rinvsix*rinvsix; |
255 | vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6 - c6grid_00*sh_lj_ewald)*(1.0/6.0); |
256 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
257 | |
258 | /* Update potential sums from outer loop */ |
259 | velecsum += velec; |
260 | vvdwsum += vvdw; |
261 | |
262 | fscal = felec+fvdw; |
263 | |
264 | /* Calculate temporary vectorial force */ |
265 | tx = fscal*dx00; |
266 | ty = fscal*dy00; |
267 | tz = fscal*dz00; |
268 | |
269 | /* Update vectorial force */ |
270 | fix0 += tx; |
271 | fiy0 += ty; |
272 | fiz0 += tz; |
273 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
274 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
275 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
276 | |
277 | } |
278 | |
279 | /************************** |
280 | * CALCULATE INTERACTIONS * |
281 | **************************/ |
282 | |
283 | if (rsq10<rcutoff2) |
284 | { |
285 | |
286 | r10 = rsq10*rinv10; |
287 | |
288 | qq10 = iq1*jq0; |
289 | |
290 | /* EWALD ELECTROSTATICS */ |
291 | |
292 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
293 | ewrt = r10*ewtabscale; |
294 | ewitab = ewrt; |
295 | eweps = ewrt-ewitab; |
296 | ewitab = 4*ewitab; |
297 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
298 | velec = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
299 | felec = qq10*rinv10*(rinvsq10-felec); |
300 | |
301 | /* Update potential sums from outer loop */ |
302 | velecsum += velec; |
303 | |
304 | fscal = felec; |
305 | |
306 | /* Calculate temporary vectorial force */ |
307 | tx = fscal*dx10; |
308 | ty = fscal*dy10; |
309 | tz = fscal*dz10; |
310 | |
311 | /* Update vectorial force */ |
312 | fix1 += tx; |
313 | fiy1 += ty; |
314 | fiz1 += tz; |
315 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
316 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
317 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
318 | |
319 | } |
320 | |
321 | /************************** |
322 | * CALCULATE INTERACTIONS * |
323 | **************************/ |
324 | |
325 | if (rsq20<rcutoff2) |
326 | { |
327 | |
328 | r20 = rsq20*rinv20; |
329 | |
330 | qq20 = iq2*jq0; |
331 | |
332 | /* EWALD ELECTROSTATICS */ |
333 | |
334 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
335 | ewrt = r20*ewtabscale; |
336 | ewitab = ewrt; |
337 | eweps = ewrt-ewitab; |
338 | ewitab = 4*ewitab; |
339 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
340 | velec = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
341 | felec = qq20*rinv20*(rinvsq20-felec); |
342 | |
343 | /* Update potential sums from outer loop */ |
344 | velecsum += velec; |
345 | |
346 | fscal = felec; |
347 | |
348 | /* Calculate temporary vectorial force */ |
349 | tx = fscal*dx20; |
350 | ty = fscal*dy20; |
351 | tz = fscal*dz20; |
352 | |
353 | /* Update vectorial force */ |
354 | fix2 += tx; |
355 | fiy2 += ty; |
356 | fiz2 += tz; |
357 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
358 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
359 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
360 | |
361 | } |
362 | |
363 | /* Inner loop uses 158 flops */ |
364 | } |
365 | /* End of innermost loop */ |
366 | |
367 | tx = ty = tz = 0; |
368 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
369 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
370 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
371 | tx += fix0; |
372 | ty += fiy0; |
373 | tz += fiz0; |
374 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
375 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
376 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
377 | tx += fix1; |
378 | ty += fiy1; |
379 | tz += fiz1; |
380 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
381 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
382 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
383 | tx += fix2; |
384 | ty += fiy2; |
385 | tz += fiz2; |
386 | fshift[i_shift_offset+XX0] += tx; |
387 | fshift[i_shift_offset+YY1] += ty; |
388 | fshift[i_shift_offset+ZZ2] += tz; |
389 | |
390 | ggid = gid[iidx]; |
391 | /* Update potential energies */ |
392 | kernel_data->energygrp_elec[ggid] += velecsum; |
393 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
394 | |
395 | /* Increment number of inner iterations */ |
396 | inneriter += j_index_end - j_index_start; |
397 | |
398 | /* Outer loop uses 32 flops */ |
399 | } |
400 | |
401 | /* Increment number of outer iterations */ |
402 | outeriter += nri; |
403 | |
404 | /* Update outer/inner flops */ |
405 | |
406 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*158)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*32 + inneriter *158; |
407 | } |
408 | /* |
409 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_c |
410 | * Electrostatics interaction: Ewald |
411 | * VdW interaction: LJEwald |
412 | * Geometry: Water3-Particle |
413 | * Calculate force/pot: Force |
414 | */ |
415 | void |
416 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_c |
417 | (t_nblist * gmx_restrict__restrict nlist, |
418 | rvec * gmx_restrict__restrict xx, |
419 | rvec * gmx_restrict__restrict ff, |
420 | t_forcerec * gmx_restrict__restrict fr, |
421 | t_mdatoms * gmx_restrict__restrict mdatoms, |
422 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
423 | t_nrnb * gmx_restrict__restrict nrnb) |
424 | { |
425 | int i_shift_offset,i_coord_offset,j_coord_offset; |
426 | int j_index_start,j_index_end; |
427 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
428 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
429 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
430 | real *shiftvec,*fshift,*x,*f; |
431 | int vdwioffset0; |
432 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
433 | int vdwioffset1; |
434 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
435 | int vdwioffset2; |
436 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
437 | int vdwjidx0; |
438 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
439 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
440 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
441 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
442 | real velec,felec,velecsum,facel,crf,krf,krf2; |
443 | real *charge; |
444 | int nvdwtype; |
445 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
446 | int *vdwtype; |
447 | real *vdwparam; |
448 | real c6grid_00; |
449 | real c6grid_10; |
450 | real c6grid_20; |
451 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
452 | real *vdwgridparam; |
453 | int ewitab; |
454 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
455 | real *ewtab; |
456 | |
457 | x = xx[0]; |
458 | f = ff[0]; |
459 | |
460 | nri = nlist->nri; |
461 | iinr = nlist->iinr; |
462 | jindex = nlist->jindex; |
463 | jjnr = nlist->jjnr; |
464 | shiftidx = nlist->shift; |
465 | gid = nlist->gid; |
466 | shiftvec = fr->shift_vec[0]; |
467 | fshift = fr->fshift[0]; |
468 | facel = fr->epsfac; |
469 | charge = mdatoms->chargeA; |
470 | nvdwtype = fr->ntype; |
471 | vdwparam = fr->nbfp; |
472 | vdwtype = mdatoms->typeA; |
473 | vdwgridparam = fr->ljpme_c6grid; |
474 | ewclj = fr->ewaldcoeff_lj; |
475 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
476 | ewclj2 = ewclj*ewclj; |
477 | ewclj6 = ewclj2*ewclj2*ewclj2; |
478 | |
479 | sh_ewald = fr->ic->sh_ewald; |
480 | ewtab = fr->ic->tabq_coul_F; |
481 | ewtabscale = fr->ic->tabq_scale; |
482 | ewtabhalfspace = 0.5/ewtabscale; |
Value stored to 'ewtabhalfspace' is never read | |
483 | |
484 | /* Setup water-specific parameters */ |
485 | inr = nlist->iinr[0]; |
486 | iq0 = facel*charge[inr+0]; |
487 | iq1 = facel*charge[inr+1]; |
488 | iq2 = facel*charge[inr+2]; |
489 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
490 | |
491 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
492 | rcutoff = fr->rcoulomb; |
493 | rcutoff2 = rcutoff*rcutoff; |
494 | |
495 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
496 | rvdw = fr->rvdw; |
497 | |
498 | outeriter = 0; |
499 | inneriter = 0; |
500 | |
501 | /* Start outer loop over neighborlists */ |
502 | for(iidx=0; iidx<nri; iidx++) |
503 | { |
504 | /* Load shift vector for this list */ |
505 | i_shift_offset = DIM3*shiftidx[iidx]; |
506 | shX = shiftvec[i_shift_offset+XX0]; |
507 | shY = shiftvec[i_shift_offset+YY1]; |
508 | shZ = shiftvec[i_shift_offset+ZZ2]; |
509 | |
510 | /* Load limits for loop over neighbors */ |
511 | j_index_start = jindex[iidx]; |
512 | j_index_end = jindex[iidx+1]; |
513 | |
514 | /* Get outer coordinate index */ |
515 | inr = iinr[iidx]; |
516 | i_coord_offset = DIM3*inr; |
517 | |
518 | /* Load i particle coords and add shift vector */ |
519 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
520 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
521 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
522 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
523 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
524 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
525 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
526 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
527 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
528 | |
529 | fix0 = 0.0; |
530 | fiy0 = 0.0; |
531 | fiz0 = 0.0; |
532 | fix1 = 0.0; |
533 | fiy1 = 0.0; |
534 | fiz1 = 0.0; |
535 | fix2 = 0.0; |
536 | fiy2 = 0.0; |
537 | fiz2 = 0.0; |
538 | |
539 | /* Start inner kernel loop */ |
540 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
541 | { |
542 | /* Get j neighbor index, and coordinate index */ |
543 | jnr = jjnr[jidx]; |
544 | j_coord_offset = DIM3*jnr; |
545 | |
546 | /* load j atom coordinates */ |
547 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
548 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
549 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
550 | |
551 | /* Calculate displacement vector */ |
552 | dx00 = ix0 - jx0; |
553 | dy00 = iy0 - jy0; |
554 | dz00 = iz0 - jz0; |
555 | dx10 = ix1 - jx0; |
556 | dy10 = iy1 - jy0; |
557 | dz10 = iz1 - jz0; |
558 | dx20 = ix2 - jx0; |
559 | dy20 = iy2 - jy0; |
560 | dz20 = iz2 - jz0; |
561 | |
562 | /* Calculate squared distance and things based on it */ |
563 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
564 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
565 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
566 | |
567 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
568 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
569 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
570 | |
571 | rinvsq00 = rinv00*rinv00; |
572 | rinvsq10 = rinv10*rinv10; |
573 | rinvsq20 = rinv20*rinv20; |
574 | |
575 | /* Load parameters for j particles */ |
576 | jq0 = charge[jnr+0]; |
577 | vdwjidx0 = 2*vdwtype[jnr+0]; |
578 | |
579 | /************************** |
580 | * CALCULATE INTERACTIONS * |
581 | **************************/ |
582 | |
583 | if (rsq00<rcutoff2) |
584 | { |
585 | |
586 | r00 = rsq00*rinv00; |
587 | |
588 | qq00 = iq0*jq0; |
589 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
590 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
591 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
592 | |
593 | /* EWALD ELECTROSTATICS */ |
594 | |
595 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
596 | ewrt = r00*ewtabscale; |
597 | ewitab = ewrt; |
598 | eweps = ewrt-ewitab; |
599 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
600 | felec = qq00*rinv00*(rinvsq00-felec); |
601 | |
602 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
603 | ewcljrsq = ewclj2*rsq00; |
604 | exponent = exp(-ewcljrsq); |
605 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
606 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
607 | |
608 | fscal = felec+fvdw; |
609 | |
610 | /* Calculate temporary vectorial force */ |
611 | tx = fscal*dx00; |
612 | ty = fscal*dy00; |
613 | tz = fscal*dz00; |
614 | |
615 | /* Update vectorial force */ |
616 | fix0 += tx; |
617 | fiy0 += ty; |
618 | fiz0 += tz; |
619 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
620 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
621 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
622 | |
623 | } |
624 | |
625 | /************************** |
626 | * CALCULATE INTERACTIONS * |
627 | **************************/ |
628 | |
629 | if (rsq10<rcutoff2) |
630 | { |
631 | |
632 | r10 = rsq10*rinv10; |
633 | |
634 | qq10 = iq1*jq0; |
635 | |
636 | /* EWALD ELECTROSTATICS */ |
637 | |
638 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
639 | ewrt = r10*ewtabscale; |
640 | ewitab = ewrt; |
641 | eweps = ewrt-ewitab; |
642 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
643 | felec = qq10*rinv10*(rinvsq10-felec); |
644 | |
645 | fscal = felec; |
646 | |
647 | /* Calculate temporary vectorial force */ |
648 | tx = fscal*dx10; |
649 | ty = fscal*dy10; |
650 | tz = fscal*dz10; |
651 | |
652 | /* Update vectorial force */ |
653 | fix1 += tx; |
654 | fiy1 += ty; |
655 | fiz1 += tz; |
656 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
657 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
658 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
659 | |
660 | } |
661 | |
662 | /************************** |
663 | * CALCULATE INTERACTIONS * |
664 | **************************/ |
665 | |
666 | if (rsq20<rcutoff2) |
667 | { |
668 | |
669 | r20 = rsq20*rinv20; |
670 | |
671 | qq20 = iq2*jq0; |
672 | |
673 | /* EWALD ELECTROSTATICS */ |
674 | |
675 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
676 | ewrt = r20*ewtabscale; |
677 | ewitab = ewrt; |
678 | eweps = ewrt-ewitab; |
679 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
680 | felec = qq20*rinv20*(rinvsq20-felec); |
681 | |
682 | fscal = felec; |
683 | |
684 | /* Calculate temporary vectorial force */ |
685 | tx = fscal*dx20; |
686 | ty = fscal*dy20; |
687 | tz = fscal*dz20; |
688 | |
689 | /* Update vectorial force */ |
690 | fix2 += tx; |
691 | fiy2 += ty; |
692 | fiz2 += tz; |
693 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
694 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
695 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
696 | |
697 | } |
698 | |
699 | /* Inner loop uses 123 flops */ |
700 | } |
701 | /* End of innermost loop */ |
702 | |
703 | tx = ty = tz = 0; |
704 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
705 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
706 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
707 | tx += fix0; |
708 | ty += fiy0; |
709 | tz += fiz0; |
710 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
711 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
712 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
713 | tx += fix1; |
714 | ty += fiy1; |
715 | tz += fiz1; |
716 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
717 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
718 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
719 | tx += fix2; |
720 | ty += fiy2; |
721 | tz += fiz2; |
722 | fshift[i_shift_offset+XX0] += tx; |
723 | fshift[i_shift_offset+YY1] += ty; |
724 | fshift[i_shift_offset+ZZ2] += tz; |
725 | |
726 | /* Increment number of inner iterations */ |
727 | inneriter += j_index_end - j_index_start; |
728 | |
729 | /* Outer loop uses 30 flops */ |
730 | } |
731 | |
732 | /* Increment number of outer iterations */ |
733 | outeriter += nri; |
734 | |
735 | /* Update outer/inner flops */ |
736 | |
737 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*123)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*30 + inneriter *123; |
738 | } |