File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_GeomP1P1_c.c |
Location: | line 325, 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, |
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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_ElecRF_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_ElecRF_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 | outeriter = 0; |
111 | inneriter = 0; |
112 | |
113 | /* Start outer loop over neighborlists */ |
114 | for(iidx=0; iidx<nri; iidx++) |
115 | { |
116 | /* Load shift vector for this list */ |
117 | i_shift_offset = DIM3*shiftidx[iidx]; |
118 | shX = shiftvec[i_shift_offset+XX0]; |
119 | shY = shiftvec[i_shift_offset+YY1]; |
120 | shZ = shiftvec[i_shift_offset+ZZ2]; |
121 | |
122 | /* Load limits for loop over neighbors */ |
123 | j_index_start = jindex[iidx]; |
124 | j_index_end = jindex[iidx+1]; |
125 | |
126 | /* Get outer coordinate index */ |
127 | inr = iinr[iidx]; |
128 | i_coord_offset = DIM3*inr; |
129 | |
130 | /* Load i particle coords and add shift vector */ |
131 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
132 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
133 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
134 | |
135 | fix0 = 0.0; |
136 | fiy0 = 0.0; |
137 | fiz0 = 0.0; |
138 | |
139 | /* Load parameters for i particles */ |
140 | iq0 = facel*charge[inr+0]; |
141 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
142 | |
143 | /* Reset potential sums */ |
144 | velecsum = 0.0; |
145 | vvdwsum = 0.0; |
146 | |
147 | /* Start inner kernel loop */ |
148 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
149 | { |
150 | /* Get j neighbor index, and coordinate index */ |
151 | jnr = jjnr[jidx]; |
152 | j_coord_offset = DIM3*jnr; |
153 | |
154 | /* load j atom coordinates */ |
155 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
156 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
157 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
158 | |
159 | /* Calculate displacement vector */ |
160 | dx00 = ix0 - jx0; |
161 | dy00 = iy0 - jy0; |
162 | dz00 = iz0 - jz0; |
163 | |
164 | /* Calculate squared distance and things based on it */ |
165 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
166 | |
167 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
168 | |
169 | rinvsq00 = rinv00*rinv00; |
170 | |
171 | /* Load parameters for j particles */ |
172 | jq0 = charge[jnr+0]; |
173 | vdwjidx0 = 2*vdwtype[jnr+0]; |
174 | |
175 | /************************** |
176 | * CALCULATE INTERACTIONS * |
177 | **************************/ |
178 | |
179 | r00 = rsq00*rinv00; |
180 | |
181 | qq00 = iq0*jq0; |
182 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
183 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
184 | |
185 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
186 | rt = r00*vftabscale; |
187 | vfitab = rt; |
188 | vfeps = rt-vfitab; |
189 | vfitab = 2*4*vfitab; |
190 | |
191 | /* REACTION-FIELD ELECTROSTATICS */ |
192 | velec = qq00*(rinv00+krf*rsq00-crf); |
193 | felec = qq00*(rinv00*rinvsq00-krf2); |
194 | |
195 | /* CUBIC SPLINE TABLE DISPERSION */ |
196 | vfitab += 0; |
197 | Y = vftab[vfitab]; |
198 | F = vftab[vfitab+1]; |
199 | Geps = vfeps*vftab[vfitab+2]; |
200 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
201 | Fp = F+Geps+Heps2; |
202 | VV = Y+vfeps*Fp; |
203 | vvdw6 = c6_00*VV; |
204 | FF = Fp+Geps+2.0*Heps2; |
205 | fvdw6 = c6_00*FF; |
206 | |
207 | /* CUBIC SPLINE TABLE REPULSION */ |
208 | Y = vftab[vfitab+4]; |
209 | F = vftab[vfitab+5]; |
210 | Geps = vfeps*vftab[vfitab+6]; |
211 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
212 | Fp = F+Geps+Heps2; |
213 | VV = Y+vfeps*Fp; |
214 | vvdw12 = c12_00*VV; |
215 | FF = Fp+Geps+2.0*Heps2; |
216 | fvdw12 = c12_00*FF; |
217 | vvdw = vvdw12+vvdw6; |
218 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
219 | |
220 | /* Update potential sums from outer loop */ |
221 | velecsum += velec; |
222 | vvdwsum += vvdw; |
223 | |
224 | fscal = felec+fvdw; |
225 | |
226 | /* Calculate temporary vectorial force */ |
227 | tx = fscal*dx00; |
228 | ty = fscal*dy00; |
229 | tz = fscal*dz00; |
230 | |
231 | /* Update vectorial force */ |
232 | fix0 += tx; |
233 | fiy0 += ty; |
234 | fiz0 += tz; |
235 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
236 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
237 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
238 | |
239 | /* Inner loop uses 66 flops */ |
240 | } |
241 | /* End of innermost loop */ |
242 | |
243 | tx = ty = tz = 0; |
244 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
245 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
246 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
247 | tx += fix0; |
248 | ty += fiy0; |
249 | tz += fiz0; |
250 | fshift[i_shift_offset+XX0] += tx; |
251 | fshift[i_shift_offset+YY1] += ty; |
252 | fshift[i_shift_offset+ZZ2] += tz; |
253 | |
254 | ggid = gid[iidx]; |
255 | /* Update potential energies */ |
256 | kernel_data->energygrp_elec[ggid] += velecsum; |
257 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
258 | |
259 | /* Increment number of inner iterations */ |
260 | inneriter += j_index_end - j_index_start; |
261 | |
262 | /* Outer loop uses 15 flops */ |
263 | } |
264 | |
265 | /* Increment number of outer iterations */ |
266 | outeriter += nri; |
267 | |
268 | /* Update outer/inner flops */ |
269 | |
270 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*66)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *66; |
271 | } |
272 | /* |
273 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_c |
274 | * Electrostatics interaction: ReactionField |
275 | * VdW interaction: CubicSplineTable |
276 | * Geometry: Particle-Particle |
277 | * Calculate force/pot: Force |
278 | */ |
279 | void |
280 | nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_c |
281 | (t_nblist * gmx_restrict__restrict nlist, |
282 | rvec * gmx_restrict__restrict xx, |
283 | rvec * gmx_restrict__restrict ff, |
284 | t_forcerec * gmx_restrict__restrict fr, |
285 | t_mdatoms * gmx_restrict__restrict mdatoms, |
286 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
287 | t_nrnb * gmx_restrict__restrict nrnb) |
288 | { |
289 | int i_shift_offset,i_coord_offset,j_coord_offset; |
290 | int j_index_start,j_index_end; |
291 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
292 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
293 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
294 | real *shiftvec,*fshift,*x,*f; |
295 | int vdwioffset0; |
296 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
297 | int vdwjidx0; |
298 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
299 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
300 | real velec,felec,velecsum,facel,crf,krf,krf2; |
301 | real *charge; |
302 | int nvdwtype; |
303 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
304 | int *vdwtype; |
305 | real *vdwparam; |
306 | int vfitab; |
307 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
308 | real *vftab; |
309 | |
310 | x = xx[0]; |
311 | f = ff[0]; |
312 | |
313 | nri = nlist->nri; |
314 | iinr = nlist->iinr; |
315 | jindex = nlist->jindex; |
316 | jjnr = nlist->jjnr; |
317 | shiftidx = nlist->shift; |
318 | gid = nlist->gid; |
319 | shiftvec = fr->shift_vec[0]; |
320 | fshift = fr->fshift[0]; |
321 | facel = fr->epsfac; |
322 | charge = mdatoms->chargeA; |
323 | krf = fr->ic->k_rf; |
324 | krf2 = krf*2.0; |
325 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
326 | nvdwtype = fr->ntype; |
327 | vdwparam = fr->nbfp; |
328 | vdwtype = mdatoms->typeA; |
329 | |
330 | vftab = kernel_data->table_vdw->data; |
331 | vftabscale = kernel_data->table_vdw->scale; |
332 | |
333 | outeriter = 0; |
334 | inneriter = 0; |
335 | |
336 | /* Start outer loop over neighborlists */ |
337 | for(iidx=0; iidx<nri; iidx++) |
338 | { |
339 | /* Load shift vector for this list */ |
340 | i_shift_offset = DIM3*shiftidx[iidx]; |
341 | shX = shiftvec[i_shift_offset+XX0]; |
342 | shY = shiftvec[i_shift_offset+YY1]; |
343 | shZ = shiftvec[i_shift_offset+ZZ2]; |
344 | |
345 | /* Load limits for loop over neighbors */ |
346 | j_index_start = jindex[iidx]; |
347 | j_index_end = jindex[iidx+1]; |
348 | |
349 | /* Get outer coordinate index */ |
350 | inr = iinr[iidx]; |
351 | i_coord_offset = DIM3*inr; |
352 | |
353 | /* Load i particle coords and add shift vector */ |
354 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
355 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
356 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
357 | |
358 | fix0 = 0.0; |
359 | fiy0 = 0.0; |
360 | fiz0 = 0.0; |
361 | |
362 | /* Load parameters for i particles */ |
363 | iq0 = facel*charge[inr+0]; |
364 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
365 | |
366 | /* Start inner kernel loop */ |
367 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
368 | { |
369 | /* Get j neighbor index, and coordinate index */ |
370 | jnr = jjnr[jidx]; |
371 | j_coord_offset = DIM3*jnr; |
372 | |
373 | /* load j atom coordinates */ |
374 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
375 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
376 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
377 | |
378 | /* Calculate displacement vector */ |
379 | dx00 = ix0 - jx0; |
380 | dy00 = iy0 - jy0; |
381 | dz00 = iz0 - jz0; |
382 | |
383 | /* Calculate squared distance and things based on it */ |
384 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
385 | |
386 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
387 | |
388 | rinvsq00 = rinv00*rinv00; |
389 | |
390 | /* Load parameters for j particles */ |
391 | jq0 = charge[jnr+0]; |
392 | vdwjidx0 = 2*vdwtype[jnr+0]; |
393 | |
394 | /************************** |
395 | * CALCULATE INTERACTIONS * |
396 | **************************/ |
397 | |
398 | r00 = rsq00*rinv00; |
399 | |
400 | qq00 = iq0*jq0; |
401 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
402 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
403 | |
404 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
405 | rt = r00*vftabscale; |
406 | vfitab = rt; |
407 | vfeps = rt-vfitab; |
408 | vfitab = 2*4*vfitab; |
409 | |
410 | /* REACTION-FIELD ELECTROSTATICS */ |
411 | felec = qq00*(rinv00*rinvsq00-krf2); |
412 | |
413 | /* CUBIC SPLINE TABLE DISPERSION */ |
414 | vfitab += 0; |
415 | F = vftab[vfitab+1]; |
416 | Geps = vfeps*vftab[vfitab+2]; |
417 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
418 | Fp = F+Geps+Heps2; |
419 | FF = Fp+Geps+2.0*Heps2; |
420 | fvdw6 = c6_00*FF; |
421 | |
422 | /* CUBIC SPLINE TABLE REPULSION */ |
423 | F = vftab[vfitab+5]; |
424 | Geps = vfeps*vftab[vfitab+6]; |
425 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
426 | Fp = F+Geps+Heps2; |
427 | FF = Fp+Geps+2.0*Heps2; |
428 | fvdw12 = c12_00*FF; |
429 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
430 | |
431 | fscal = felec+fvdw; |
432 | |
433 | /* Calculate temporary vectorial force */ |
434 | tx = fscal*dx00; |
435 | ty = fscal*dy00; |
436 | tz = fscal*dz00; |
437 | |
438 | /* Update vectorial force */ |
439 | fix0 += tx; |
440 | fiy0 += ty; |
441 | fiz0 += tz; |
442 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
443 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
444 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
445 | |
446 | /* Inner loop uses 53 flops */ |
447 | } |
448 | /* End of innermost loop */ |
449 | |
450 | tx = ty = tz = 0; |
451 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
452 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
453 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
454 | tx += fix0; |
455 | ty += fiy0; |
456 | tz += fiz0; |
457 | fshift[i_shift_offset+XX0] += tx; |
458 | fshift[i_shift_offset+YY1] += ty; |
459 | fshift[i_shift_offset+ZZ2] += tz; |
460 | |
461 | /* Increment number of inner iterations */ |
462 | inneriter += j_index_end - j_index_start; |
463 | |
464 | /* Outer loop uses 13 flops */ |
465 | } |
466 | |
467 | /* Increment number of outer iterations */ |
468 | outeriter += nri; |
469 | |
470 | /* Update outer/inner flops */ |
471 | |
472 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*53)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *53; |
473 | } |