File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_c.c |
Location: | line 334, column 5 |
Description: | Value stored to 'crf' 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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25 | * consider that scientific software is very special. Version |
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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_VdwCSTab_GeomP1P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwCSTab_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 | int vfitab; |
84 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
85 | real *vftab; |
86 | |
87 | x = xx[0]; |
88 | f = ff[0]; |
89 | |
90 | nri = nlist->nri; |
91 | iinr = nlist->iinr; |
92 | jindex = nlist->jindex; |
93 | jjnr = nlist->jjnr; |
94 | shiftidx = nlist->shift; |
95 | gid = nlist->gid; |
96 | shiftvec = fr->shift_vec[0]; |
97 | fshift = fr->fshift[0]; |
98 | facel = fr->epsfac; |
99 | charge = mdatoms->chargeA; |
100 | krf = fr->ic->k_rf; |
101 | krf2 = krf*2.0; |
102 | crf = fr->ic->c_rf; |
103 | nvdwtype = fr->ntype; |
104 | vdwparam = fr->nbfp; |
105 | vdwtype = mdatoms->typeA; |
106 | |
107 | vftab = kernel_data->table_vdw->data; |
108 | vftabscale = kernel_data->table_vdw->scale; |
109 | |
110 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
111 | rcutoff = fr->rcoulomb; |
112 | rcutoff2 = rcutoff*rcutoff; |
113 | |
114 | outeriter = 0; |
115 | inneriter = 0; |
116 | |
117 | /* Start outer loop over neighborlists */ |
118 | for(iidx=0; iidx<nri; iidx++) |
119 | { |
120 | /* Load shift vector for this list */ |
121 | i_shift_offset = DIM3*shiftidx[iidx]; |
122 | shX = shiftvec[i_shift_offset+XX0]; |
123 | shY = shiftvec[i_shift_offset+YY1]; |
124 | shZ = shiftvec[i_shift_offset+ZZ2]; |
125 | |
126 | /* Load limits for loop over neighbors */ |
127 | j_index_start = jindex[iidx]; |
128 | j_index_end = jindex[iidx+1]; |
129 | |
130 | /* Get outer coordinate index */ |
131 | inr = iinr[iidx]; |
132 | i_coord_offset = DIM3*inr; |
133 | |
134 | /* Load i particle coords and add shift vector */ |
135 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
136 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
137 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
138 | |
139 | fix0 = 0.0; |
140 | fiy0 = 0.0; |
141 | fiz0 = 0.0; |
142 | |
143 | /* Load parameters for i particles */ |
144 | iq0 = facel*charge[inr+0]; |
145 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
146 | |
147 | /* Reset potential sums */ |
148 | velecsum = 0.0; |
149 | vvdwsum = 0.0; |
150 | |
151 | /* Start inner kernel loop */ |
152 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
153 | { |
154 | /* Get j neighbor index, and coordinate index */ |
155 | jnr = jjnr[jidx]; |
156 | j_coord_offset = DIM3*jnr; |
157 | |
158 | /* load j atom coordinates */ |
159 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
160 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
161 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
162 | |
163 | /* Calculate displacement vector */ |
164 | dx00 = ix0 - jx0; |
165 | dy00 = iy0 - jy0; |
166 | dz00 = iz0 - jz0; |
167 | |
168 | /* Calculate squared distance and things based on it */ |
169 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
170 | |
171 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
172 | |
173 | rinvsq00 = rinv00*rinv00; |
174 | |
175 | /* Load parameters for j particles */ |
176 | jq0 = charge[jnr+0]; |
177 | vdwjidx0 = 2*vdwtype[jnr+0]; |
178 | |
179 | /************************** |
180 | * CALCULATE INTERACTIONS * |
181 | **************************/ |
182 | |
183 | if (rsq00<rcutoff2) |
184 | { |
185 | |
186 | r00 = rsq00*rinv00; |
187 | |
188 | qq00 = iq0*jq0; |
189 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
190 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
191 | |
192 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
193 | rt = r00*vftabscale; |
194 | vfitab = rt; |
195 | vfeps = rt-vfitab; |
196 | vfitab = 2*4*vfitab; |
197 | |
198 | /* REACTION-FIELD ELECTROSTATICS */ |
199 | velec = qq00*(rinv00+krf*rsq00-crf); |
200 | felec = qq00*(rinv00*rinvsq00-krf2); |
201 | |
202 | /* CUBIC SPLINE TABLE DISPERSION */ |
203 | vfitab += 0; |
204 | Y = vftab[vfitab]; |
205 | F = vftab[vfitab+1]; |
206 | Geps = vfeps*vftab[vfitab+2]; |
207 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
208 | Fp = F+Geps+Heps2; |
209 | VV = Y+vfeps*Fp; |
210 | vvdw6 = c6_00*VV; |
211 | FF = Fp+Geps+2.0*Heps2; |
212 | fvdw6 = c6_00*FF; |
213 | |
214 | /* CUBIC SPLINE TABLE REPULSION */ |
215 | Y = vftab[vfitab+4]; |
216 | F = vftab[vfitab+5]; |
217 | Geps = vfeps*vftab[vfitab+6]; |
218 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
219 | Fp = F+Geps+Heps2; |
220 | VV = Y+vfeps*Fp; |
221 | vvdw12 = c12_00*VV; |
222 | FF = Fp+Geps+2.0*Heps2; |
223 | fvdw12 = c12_00*FF; |
224 | vvdw = vvdw12+vvdw6; |
225 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
226 | |
227 | /* Update potential sums from outer loop */ |
228 | velecsum += velec; |
229 | vvdwsum += vvdw; |
230 | |
231 | fscal = felec+fvdw; |
232 | |
233 | /* Calculate temporary vectorial force */ |
234 | tx = fscal*dx00; |
235 | ty = fscal*dy00; |
236 | tz = fscal*dz00; |
237 | |
238 | /* Update vectorial force */ |
239 | fix0 += tx; |
240 | fiy0 += ty; |
241 | fiz0 += tz; |
242 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
243 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
244 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
245 | |
246 | } |
247 | |
248 | /* Inner loop uses 66 flops */ |
249 | } |
250 | /* End of innermost loop */ |
251 | |
252 | tx = ty = tz = 0; |
253 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
254 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
255 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
256 | tx += fix0; |
257 | ty += fiy0; |
258 | tz += fiz0; |
259 | fshift[i_shift_offset+XX0] += tx; |
260 | fshift[i_shift_offset+YY1] += ty; |
261 | fshift[i_shift_offset+ZZ2] += tz; |
262 | |
263 | ggid = gid[iidx]; |
264 | /* Update potential energies */ |
265 | kernel_data->energygrp_elec[ggid] += velecsum; |
266 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
267 | |
268 | /* Increment number of inner iterations */ |
269 | inneriter += j_index_end - j_index_start; |
270 | |
271 | /* Outer loop uses 15 flops */ |
272 | } |
273 | |
274 | /* Increment number of outer iterations */ |
275 | outeriter += nri; |
276 | |
277 | /* Update outer/inner flops */ |
278 | |
279 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*66)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *66; |
280 | } |
281 | /* |
282 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_c |
283 | * Electrostatics interaction: ReactionField |
284 | * VdW interaction: CubicSplineTable |
285 | * Geometry: Particle-Particle |
286 | * Calculate force/pot: Force |
287 | */ |
288 | void |
289 | nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_c |
290 | (t_nblist * gmx_restrict__restrict nlist, |
291 | rvec * gmx_restrict__restrict xx, |
292 | rvec * gmx_restrict__restrict ff, |
293 | t_forcerec * gmx_restrict__restrict fr, |
294 | t_mdatoms * gmx_restrict__restrict mdatoms, |
295 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
296 | t_nrnb * gmx_restrict__restrict nrnb) |
297 | { |
298 | int i_shift_offset,i_coord_offset,j_coord_offset; |
299 | int j_index_start,j_index_end; |
300 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
301 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
302 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
303 | real *shiftvec,*fshift,*x,*f; |
304 | int vdwioffset0; |
305 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
306 | int vdwjidx0; |
307 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
308 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
309 | real velec,felec,velecsum,facel,crf,krf,krf2; |
310 | real *charge; |
311 | int nvdwtype; |
312 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
313 | int *vdwtype; |
314 | real *vdwparam; |
315 | int vfitab; |
316 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
317 | real *vftab; |
318 | |
319 | x = xx[0]; |
320 | f = ff[0]; |
321 | |
322 | nri = nlist->nri; |
323 | iinr = nlist->iinr; |
324 | jindex = nlist->jindex; |
325 | jjnr = nlist->jjnr; |
326 | shiftidx = nlist->shift; |
327 | gid = nlist->gid; |
328 | shiftvec = fr->shift_vec[0]; |
329 | fshift = fr->fshift[0]; |
330 | facel = fr->epsfac; |
331 | charge = mdatoms->chargeA; |
332 | krf = fr->ic->k_rf; |
333 | krf2 = krf*2.0; |
334 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
335 | nvdwtype = fr->ntype; |
336 | vdwparam = fr->nbfp; |
337 | vdwtype = mdatoms->typeA; |
338 | |
339 | vftab = kernel_data->table_vdw->data; |
340 | vftabscale = kernel_data->table_vdw->scale; |
341 | |
342 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
343 | rcutoff = fr->rcoulomb; |
344 | rcutoff2 = rcutoff*rcutoff; |
345 | |
346 | outeriter = 0; |
347 | inneriter = 0; |
348 | |
349 | /* Start outer loop over neighborlists */ |
350 | for(iidx=0; iidx<nri; iidx++) |
351 | { |
352 | /* Load shift vector for this list */ |
353 | i_shift_offset = DIM3*shiftidx[iidx]; |
354 | shX = shiftvec[i_shift_offset+XX0]; |
355 | shY = shiftvec[i_shift_offset+YY1]; |
356 | shZ = shiftvec[i_shift_offset+ZZ2]; |
357 | |
358 | /* Load limits for loop over neighbors */ |
359 | j_index_start = jindex[iidx]; |
360 | j_index_end = jindex[iidx+1]; |
361 | |
362 | /* Get outer coordinate index */ |
363 | inr = iinr[iidx]; |
364 | i_coord_offset = DIM3*inr; |
365 | |
366 | /* Load i particle coords and add shift vector */ |
367 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
368 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
369 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
370 | |
371 | fix0 = 0.0; |
372 | fiy0 = 0.0; |
373 | fiz0 = 0.0; |
374 | |
375 | /* Load parameters for i particles */ |
376 | iq0 = facel*charge[inr+0]; |
377 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
378 | |
379 | /* Start inner kernel loop */ |
380 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
381 | { |
382 | /* Get j neighbor index, and coordinate index */ |
383 | jnr = jjnr[jidx]; |
384 | j_coord_offset = DIM3*jnr; |
385 | |
386 | /* load j atom coordinates */ |
387 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
388 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
389 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
390 | |
391 | /* Calculate displacement vector */ |
392 | dx00 = ix0 - jx0; |
393 | dy00 = iy0 - jy0; |
394 | dz00 = iz0 - jz0; |
395 | |
396 | /* Calculate squared distance and things based on it */ |
397 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
398 | |
399 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
400 | |
401 | rinvsq00 = rinv00*rinv00; |
402 | |
403 | /* Load parameters for j particles */ |
404 | jq0 = charge[jnr+0]; |
405 | vdwjidx0 = 2*vdwtype[jnr+0]; |
406 | |
407 | /************************** |
408 | * CALCULATE INTERACTIONS * |
409 | **************************/ |
410 | |
411 | if (rsq00<rcutoff2) |
412 | { |
413 | |
414 | r00 = rsq00*rinv00; |
415 | |
416 | qq00 = iq0*jq0; |
417 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
418 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
419 | |
420 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
421 | rt = r00*vftabscale; |
422 | vfitab = rt; |
423 | vfeps = rt-vfitab; |
424 | vfitab = 2*4*vfitab; |
425 | |
426 | /* REACTION-FIELD ELECTROSTATICS */ |
427 | felec = qq00*(rinv00*rinvsq00-krf2); |
428 | |
429 | /* CUBIC SPLINE TABLE DISPERSION */ |
430 | vfitab += 0; |
431 | F = vftab[vfitab+1]; |
432 | Geps = vfeps*vftab[vfitab+2]; |
433 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
434 | Fp = F+Geps+Heps2; |
435 | FF = Fp+Geps+2.0*Heps2; |
436 | fvdw6 = c6_00*FF; |
437 | |
438 | /* CUBIC SPLINE TABLE REPULSION */ |
439 | F = vftab[vfitab+5]; |
440 | Geps = vfeps*vftab[vfitab+6]; |
441 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
442 | Fp = F+Geps+Heps2; |
443 | FF = Fp+Geps+2.0*Heps2; |
444 | fvdw12 = c12_00*FF; |
445 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
446 | |
447 | fscal = felec+fvdw; |
448 | |
449 | /* Calculate temporary vectorial force */ |
450 | tx = fscal*dx00; |
451 | ty = fscal*dy00; |
452 | tz = fscal*dz00; |
453 | |
454 | /* Update vectorial force */ |
455 | fix0 += tx; |
456 | fiy0 += ty; |
457 | fiz0 += tz; |
458 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
459 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
460 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
461 | |
462 | } |
463 | |
464 | /* Inner loop uses 53 flops */ |
465 | } |
466 | /* End of innermost loop */ |
467 | |
468 | tx = ty = tz = 0; |
469 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
470 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
471 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
472 | tx += fix0; |
473 | ty += fiy0; |
474 | tz += fiz0; |
475 | fshift[i_shift_offset+XX0] += tx; |
476 | fshift[i_shift_offset+YY1] += ty; |
477 | fshift[i_shift_offset+ZZ2] += tz; |
478 | |
479 | /* Increment number of inner iterations */ |
480 | inneriter += j_index_end - j_index_start; |
481 | |
482 | /* Outer loop uses 13 flops */ |
483 | } |
484 | |
485 | /* Increment number of outer iterations */ |
486 | outeriter += nri; |
487 | |
488 | /* Update outer/inner flops */ |
489 | |
490 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*53)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *53; |
491 | } |