File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_c.c |
Location: | line 350, column 5 |
Description: | Value stored to 'rvdw' 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 |
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8 | * |
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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 |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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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_VdwLJEwSh_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_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 vdwjidx0; |
75 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
76 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
77 | real velec,felec,velecsum,facel,crf,krf,krf2; |
78 | real *charge; |
79 | int nvdwtype; |
80 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
81 | int *vdwtype; |
82 | real *vdwparam; |
83 | real c6grid_00; |
84 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
85 | real *vdwgridparam; |
86 | int ewitab; |
87 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
88 | real *ewtab; |
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 | nvdwtype = fr->ntype; |
104 | vdwparam = fr->nbfp; |
105 | vdwtype = mdatoms->typeA; |
106 | vdwgridparam = fr->ljpme_c6grid; |
107 | ewclj = fr->ewaldcoeff_lj; |
108 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
109 | ewclj2 = ewclj*ewclj; |
110 | ewclj6 = ewclj2*ewclj2*ewclj2; |
111 | |
112 | sh_ewald = fr->ic->sh_ewald; |
113 | ewtab = fr->ic->tabq_coul_FDV0; |
114 | ewtabscale = fr->ic->tabq_scale; |
115 | ewtabhalfspace = 0.5/ewtabscale; |
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 | |
149 | fix0 = 0.0; |
150 | fiy0 = 0.0; |
151 | fiz0 = 0.0; |
152 | |
153 | /* Load parameters for i particles */ |
154 | iq0 = facel*charge[inr+0]; |
155 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
156 | |
157 | /* Reset potential sums */ |
158 | velecsum = 0.0; |
159 | vvdwsum = 0.0; |
160 | |
161 | /* Start inner kernel loop */ |
162 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
163 | { |
164 | /* Get j neighbor index, and coordinate index */ |
165 | jnr = jjnr[jidx]; |
166 | j_coord_offset = DIM3*jnr; |
167 | |
168 | /* load j atom coordinates */ |
169 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
170 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
171 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
172 | |
173 | /* Calculate displacement vector */ |
174 | dx00 = ix0 - jx0; |
175 | dy00 = iy0 - jy0; |
176 | dz00 = iz0 - jz0; |
177 | |
178 | /* Calculate squared distance and things based on it */ |
179 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
180 | |
181 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
182 | |
183 | rinvsq00 = rinv00*rinv00; |
184 | |
185 | /* Load parameters for j particles */ |
186 | jq0 = charge[jnr+0]; |
187 | vdwjidx0 = 2*vdwtype[jnr+0]; |
188 | |
189 | /************************** |
190 | * CALCULATE INTERACTIONS * |
191 | **************************/ |
192 | |
193 | if (rsq00<rcutoff2) |
194 | { |
195 | |
196 | r00 = rsq00*rinv00; |
197 | |
198 | qq00 = iq0*jq0; |
199 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
200 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
201 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
202 | |
203 | /* EWALD ELECTROSTATICS */ |
204 | |
205 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
206 | ewrt = r00*ewtabscale; |
207 | ewitab = ewrt; |
208 | eweps = ewrt-ewitab; |
209 | ewitab = 4*ewitab; |
210 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
211 | velec = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
212 | felec = qq00*rinv00*(rinvsq00-felec); |
213 | |
214 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
215 | ewcljrsq = ewclj2*rsq00; |
216 | exponent = exp(-ewcljrsq); |
217 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
218 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
219 | vvdw12 = c12_00*rinvsix*rinvsix; |
220 | 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); |
221 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
222 | |
223 | /* Update potential sums from outer loop */ |
224 | velecsum += velec; |
225 | vvdwsum += vvdw; |
226 | |
227 | fscal = felec+fvdw; |
228 | |
229 | /* Calculate temporary vectorial force */ |
230 | tx = fscal*dx00; |
231 | ty = fscal*dy00; |
232 | tz = fscal*dz00; |
233 | |
234 | /* Update vectorial force */ |
235 | fix0 += tx; |
236 | fiy0 += ty; |
237 | fiz0 += tz; |
238 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
239 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
240 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
241 | |
242 | } |
243 | |
244 | /* Inner loop uses 74 flops */ |
245 | } |
246 | /* End of innermost loop */ |
247 | |
248 | tx = ty = tz = 0; |
249 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
250 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
251 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
252 | tx += fix0; |
253 | ty += fiy0; |
254 | tz += fiz0; |
255 | fshift[i_shift_offset+XX0] += tx; |
256 | fshift[i_shift_offset+YY1] += ty; |
257 | fshift[i_shift_offset+ZZ2] += tz; |
258 | |
259 | ggid = gid[iidx]; |
260 | /* Update potential energies */ |
261 | kernel_data->energygrp_elec[ggid] += velecsum; |
262 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
263 | |
264 | /* Increment number of inner iterations */ |
265 | inneriter += j_index_end - j_index_start; |
266 | |
267 | /* Outer loop uses 15 flops */ |
268 | } |
269 | |
270 | /* Increment number of outer iterations */ |
271 | outeriter += nri; |
272 | |
273 | /* Update outer/inner flops */ |
274 | |
275 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*74)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *74; |
276 | } |
277 | /* |
278 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_c |
279 | * Electrostatics interaction: Ewald |
280 | * VdW interaction: LJEwald |
281 | * Geometry: Particle-Particle |
282 | * Calculate force/pot: Force |
283 | */ |
284 | void |
285 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_c |
286 | (t_nblist * gmx_restrict__restrict nlist, |
287 | rvec * gmx_restrict__restrict xx, |
288 | rvec * gmx_restrict__restrict ff, |
289 | t_forcerec * gmx_restrict__restrict fr, |
290 | t_mdatoms * gmx_restrict__restrict mdatoms, |
291 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
292 | t_nrnb * gmx_restrict__restrict nrnb) |
293 | { |
294 | int i_shift_offset,i_coord_offset,j_coord_offset; |
295 | int j_index_start,j_index_end; |
296 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
297 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
298 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
299 | real *shiftvec,*fshift,*x,*f; |
300 | int vdwioffset0; |
301 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
302 | int vdwjidx0; |
303 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
304 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
305 | real velec,felec,velecsum,facel,crf,krf,krf2; |
306 | real *charge; |
307 | int nvdwtype; |
308 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
309 | int *vdwtype; |
310 | real *vdwparam; |
311 | real c6grid_00; |
312 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
313 | real *vdwgridparam; |
314 | int ewitab; |
315 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
316 | real *ewtab; |
317 | |
318 | x = xx[0]; |
319 | f = ff[0]; |
320 | |
321 | nri = nlist->nri; |
322 | iinr = nlist->iinr; |
323 | jindex = nlist->jindex; |
324 | jjnr = nlist->jjnr; |
325 | shiftidx = nlist->shift; |
326 | gid = nlist->gid; |
327 | shiftvec = fr->shift_vec[0]; |
328 | fshift = fr->fshift[0]; |
329 | facel = fr->epsfac; |
330 | charge = mdatoms->chargeA; |
331 | nvdwtype = fr->ntype; |
332 | vdwparam = fr->nbfp; |
333 | vdwtype = mdatoms->typeA; |
334 | vdwgridparam = fr->ljpme_c6grid; |
335 | ewclj = fr->ewaldcoeff_lj; |
336 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
337 | ewclj2 = ewclj*ewclj; |
338 | ewclj6 = ewclj2*ewclj2*ewclj2; |
339 | |
340 | sh_ewald = fr->ic->sh_ewald; |
341 | ewtab = fr->ic->tabq_coul_F; |
342 | ewtabscale = fr->ic->tabq_scale; |
343 | ewtabhalfspace = 0.5/ewtabscale; |
344 | |
345 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
346 | rcutoff = fr->rcoulomb; |
347 | rcutoff2 = rcutoff*rcutoff; |
348 | |
349 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
350 | rvdw = fr->rvdw; |
Value stored to 'rvdw' is never read | |
351 | |
352 | outeriter = 0; |
353 | inneriter = 0; |
354 | |
355 | /* Start outer loop over neighborlists */ |
356 | for(iidx=0; iidx<nri; iidx++) |
357 | { |
358 | /* Load shift vector for this list */ |
359 | i_shift_offset = DIM3*shiftidx[iidx]; |
360 | shX = shiftvec[i_shift_offset+XX0]; |
361 | shY = shiftvec[i_shift_offset+YY1]; |
362 | shZ = shiftvec[i_shift_offset+ZZ2]; |
363 | |
364 | /* Load limits for loop over neighbors */ |
365 | j_index_start = jindex[iidx]; |
366 | j_index_end = jindex[iidx+1]; |
367 | |
368 | /* Get outer coordinate index */ |
369 | inr = iinr[iidx]; |
370 | i_coord_offset = DIM3*inr; |
371 | |
372 | /* Load i particle coords and add shift vector */ |
373 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
374 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
375 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
376 | |
377 | fix0 = 0.0; |
378 | fiy0 = 0.0; |
379 | fiz0 = 0.0; |
380 | |
381 | /* Load parameters for i particles */ |
382 | iq0 = facel*charge[inr+0]; |
383 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
384 | |
385 | /* Start inner kernel loop */ |
386 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
387 | { |
388 | /* Get j neighbor index, and coordinate index */ |
389 | jnr = jjnr[jidx]; |
390 | j_coord_offset = DIM3*jnr; |
391 | |
392 | /* load j atom coordinates */ |
393 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
394 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
395 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
396 | |
397 | /* Calculate displacement vector */ |
398 | dx00 = ix0 - jx0; |
399 | dy00 = iy0 - jy0; |
400 | dz00 = iz0 - jz0; |
401 | |
402 | /* Calculate squared distance and things based on it */ |
403 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
404 | |
405 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
406 | |
407 | rinvsq00 = rinv00*rinv00; |
408 | |
409 | /* Load parameters for j particles */ |
410 | jq0 = charge[jnr+0]; |
411 | vdwjidx0 = 2*vdwtype[jnr+0]; |
412 | |
413 | /************************** |
414 | * CALCULATE INTERACTIONS * |
415 | **************************/ |
416 | |
417 | if (rsq00<rcutoff2) |
418 | { |
419 | |
420 | r00 = rsq00*rinv00; |
421 | |
422 | qq00 = iq0*jq0; |
423 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
424 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
425 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
426 | |
427 | /* EWALD ELECTROSTATICS */ |
428 | |
429 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
430 | ewrt = r00*ewtabscale; |
431 | ewitab = ewrt; |
432 | eweps = ewrt-ewitab; |
433 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
434 | felec = qq00*rinv00*(rinvsq00-felec); |
435 | |
436 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
437 | ewcljrsq = ewclj2*rsq00; |
438 | exponent = exp(-ewcljrsq); |
439 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
440 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
441 | |
442 | fscal = felec+fvdw; |
443 | |
444 | /* Calculate temporary vectorial force */ |
445 | tx = fscal*dx00; |
446 | ty = fscal*dy00; |
447 | tz = fscal*dz00; |
448 | |
449 | /* Update vectorial force */ |
450 | fix0 += tx; |
451 | fiy0 += ty; |
452 | fiz0 += tz; |
453 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
454 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
455 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
456 | |
457 | } |
458 | |
459 | /* Inner loop uses 55 flops */ |
460 | } |
461 | /* End of innermost loop */ |
462 | |
463 | tx = ty = tz = 0; |
464 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
465 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
466 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
467 | tx += fix0; |
468 | ty += fiy0; |
469 | tz += fiz0; |
470 | fshift[i_shift_offset+XX0] += tx; |
471 | fshift[i_shift_offset+YY1] += ty; |
472 | fshift[i_shift_offset+ZZ2] += tz; |
473 | |
474 | /* Increment number of inner iterations */ |
475 | inneriter += j_index_end - j_index_start; |
476 | |
477 | /* Outer loop uses 13 flops */ |
478 | } |
479 | |
480 | /* Increment number of outer iterations */ |
481 | outeriter += nri; |
482 | |
483 | /* Update outer/inner flops */ |
484 | |
485 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*55)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *55; |
486 | } |