File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_c.c |
Location: | line 345, column 5 |
Description: | Value stored to 'sh_ewald' 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 | * |
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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 |
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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_ElecEw_VdwCSTab_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_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 | 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 | |
107 | vftab = kernel_data->table_vdw->data; |
108 | vftabscale = kernel_data->table_vdw->scale; |
109 | |
110 | sh_ewald = fr->ic->sh_ewald; |
111 | ewtab = fr->ic->tabq_coul_FDV0; |
112 | ewtabscale = fr->ic->tabq_scale; |
113 | ewtabhalfspace = 0.5/ewtabscale; |
114 | |
115 | outeriter = 0; |
116 | inneriter = 0; |
117 | |
118 | /* Start outer loop over neighborlists */ |
119 | for(iidx=0; iidx<nri; iidx++) |
120 | { |
121 | /* Load shift vector for this list */ |
122 | i_shift_offset = DIM3*shiftidx[iidx]; |
123 | shX = shiftvec[i_shift_offset+XX0]; |
124 | shY = shiftvec[i_shift_offset+YY1]; |
125 | shZ = shiftvec[i_shift_offset+ZZ2]; |
126 | |
127 | /* Load limits for loop over neighbors */ |
128 | j_index_start = jindex[iidx]; |
129 | j_index_end = jindex[iidx+1]; |
130 | |
131 | /* Get outer coordinate index */ |
132 | inr = iinr[iidx]; |
133 | i_coord_offset = DIM3*inr; |
134 | |
135 | /* Load i particle coords and add shift vector */ |
136 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
137 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
138 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
139 | |
140 | fix0 = 0.0; |
141 | fiy0 = 0.0; |
142 | fiz0 = 0.0; |
143 | |
144 | /* Load parameters for i particles */ |
145 | iq0 = facel*charge[inr+0]; |
146 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
147 | |
148 | /* Reset potential sums */ |
149 | velecsum = 0.0; |
150 | vvdwsum = 0.0; |
151 | |
152 | /* Start inner kernel loop */ |
153 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
154 | { |
155 | /* Get j neighbor index, and coordinate index */ |
156 | jnr = jjnr[jidx]; |
157 | j_coord_offset = DIM3*jnr; |
158 | |
159 | /* load j atom coordinates */ |
160 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
161 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
162 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
163 | |
164 | /* Calculate displacement vector */ |
165 | dx00 = ix0 - jx0; |
166 | dy00 = iy0 - jy0; |
167 | dz00 = iz0 - jz0; |
168 | |
169 | /* Calculate squared distance and things based on it */ |
170 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
171 | |
172 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
173 | |
174 | rinvsq00 = rinv00*rinv00; |
175 | |
176 | /* Load parameters for j particles */ |
177 | jq0 = charge[jnr+0]; |
178 | vdwjidx0 = 2*vdwtype[jnr+0]; |
179 | |
180 | /************************** |
181 | * CALCULATE INTERACTIONS * |
182 | **************************/ |
183 | |
184 | r00 = rsq00*rinv00; |
185 | |
186 | qq00 = iq0*jq0; |
187 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
188 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
189 | |
190 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
191 | rt = r00*vftabscale; |
192 | vfitab = rt; |
193 | vfeps = rt-vfitab; |
194 | vfitab = 2*4*vfitab; |
195 | |
196 | /* EWALD ELECTROSTATICS */ |
197 | |
198 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
199 | ewrt = r00*ewtabscale; |
200 | ewitab = ewrt; |
201 | eweps = ewrt-ewitab; |
202 | ewitab = 4*ewitab; |
203 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
204 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
205 | felec = qq00*rinv00*(rinvsq00-felec); |
206 | |
207 | /* CUBIC SPLINE TABLE DISPERSION */ |
208 | vfitab += 0; |
209 | Y = vftab[vfitab]; |
210 | F = vftab[vfitab+1]; |
211 | Geps = vfeps*vftab[vfitab+2]; |
212 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
213 | Fp = F+Geps+Heps2; |
214 | VV = Y+vfeps*Fp; |
215 | vvdw6 = c6_00*VV; |
216 | FF = Fp+Geps+2.0*Heps2; |
217 | fvdw6 = c6_00*FF; |
218 | |
219 | /* CUBIC SPLINE TABLE REPULSION */ |
220 | Y = vftab[vfitab+4]; |
221 | F = vftab[vfitab+5]; |
222 | Geps = vfeps*vftab[vfitab+6]; |
223 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
224 | Fp = F+Geps+Heps2; |
225 | VV = Y+vfeps*Fp; |
226 | vvdw12 = c12_00*VV; |
227 | FF = Fp+Geps+2.0*Heps2; |
228 | fvdw12 = c12_00*FF; |
229 | vvdw = vvdw12+vvdw6; |
230 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
231 | |
232 | /* Update potential sums from outer loop */ |
233 | velecsum += velec; |
234 | vvdwsum += vvdw; |
235 | |
236 | fscal = felec+fvdw; |
237 | |
238 | /* Calculate temporary vectorial force */ |
239 | tx = fscal*dx00; |
240 | ty = fscal*dy00; |
241 | tz = fscal*dz00; |
242 | |
243 | /* Update vectorial force */ |
244 | fix0 += tx; |
245 | fiy0 += ty; |
246 | fiz0 += tz; |
247 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
248 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
249 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
250 | |
251 | /* Inner loop uses 74 flops */ |
252 | } |
253 | /* End of innermost loop */ |
254 | |
255 | tx = ty = tz = 0; |
256 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
257 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
258 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
259 | tx += fix0; |
260 | ty += fiy0; |
261 | tz += fiz0; |
262 | fshift[i_shift_offset+XX0] += tx; |
263 | fshift[i_shift_offset+YY1] += ty; |
264 | fshift[i_shift_offset+ZZ2] += tz; |
265 | |
266 | ggid = gid[iidx]; |
267 | /* Update potential energies */ |
268 | kernel_data->energygrp_elec[ggid] += velecsum; |
269 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
270 | |
271 | /* Increment number of inner iterations */ |
272 | inneriter += j_index_end - j_index_start; |
273 | |
274 | /* Outer loop uses 15 flops */ |
275 | } |
276 | |
277 | /* Increment number of outer iterations */ |
278 | outeriter += nri; |
279 | |
280 | /* Update outer/inner flops */ |
281 | |
282 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*74)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *74; |
283 | } |
284 | /* |
285 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_c |
286 | * Electrostatics interaction: Ewald |
287 | * VdW interaction: CubicSplineTable |
288 | * Geometry: Particle-Particle |
289 | * Calculate force/pot: Force |
290 | */ |
291 | void |
292 | nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_c |
293 | (t_nblist * gmx_restrict__restrict nlist, |
294 | rvec * gmx_restrict__restrict xx, |
295 | rvec * gmx_restrict__restrict ff, |
296 | t_forcerec * gmx_restrict__restrict fr, |
297 | t_mdatoms * gmx_restrict__restrict mdatoms, |
298 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
299 | t_nrnb * gmx_restrict__restrict nrnb) |
300 | { |
301 | int i_shift_offset,i_coord_offset,j_coord_offset; |
302 | int j_index_start,j_index_end; |
303 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
304 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
305 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
306 | real *shiftvec,*fshift,*x,*f; |
307 | int vdwioffset0; |
308 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
309 | int vdwjidx0; |
310 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
311 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
312 | real velec,felec,velecsum,facel,crf,krf,krf2; |
313 | real *charge; |
314 | int nvdwtype; |
315 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
316 | int *vdwtype; |
317 | real *vdwparam; |
318 | int vfitab; |
319 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
320 | real *vftab; |
321 | int ewitab; |
322 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
323 | real *ewtab; |
324 | |
325 | x = xx[0]; |
326 | f = ff[0]; |
327 | |
328 | nri = nlist->nri; |
329 | iinr = nlist->iinr; |
330 | jindex = nlist->jindex; |
331 | jjnr = nlist->jjnr; |
332 | shiftidx = nlist->shift; |
333 | gid = nlist->gid; |
334 | shiftvec = fr->shift_vec[0]; |
335 | fshift = fr->fshift[0]; |
336 | facel = fr->epsfac; |
337 | charge = mdatoms->chargeA; |
338 | nvdwtype = fr->ntype; |
339 | vdwparam = fr->nbfp; |
340 | vdwtype = mdatoms->typeA; |
341 | |
342 | vftab = kernel_data->table_vdw->data; |
343 | vftabscale = kernel_data->table_vdw->scale; |
344 | |
345 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
346 | ewtab = fr->ic->tabq_coul_F; |
347 | ewtabscale = fr->ic->tabq_scale; |
348 | ewtabhalfspace = 0.5/ewtabscale; |
349 | |
350 | outeriter = 0; |
351 | inneriter = 0; |
352 | |
353 | /* Start outer loop over neighborlists */ |
354 | for(iidx=0; iidx<nri; iidx++) |
355 | { |
356 | /* Load shift vector for this list */ |
357 | i_shift_offset = DIM3*shiftidx[iidx]; |
358 | shX = shiftvec[i_shift_offset+XX0]; |
359 | shY = shiftvec[i_shift_offset+YY1]; |
360 | shZ = shiftvec[i_shift_offset+ZZ2]; |
361 | |
362 | /* Load limits for loop over neighbors */ |
363 | j_index_start = jindex[iidx]; |
364 | j_index_end = jindex[iidx+1]; |
365 | |
366 | /* Get outer coordinate index */ |
367 | inr = iinr[iidx]; |
368 | i_coord_offset = DIM3*inr; |
369 | |
370 | /* Load i particle coords and add shift vector */ |
371 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
372 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
373 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
374 | |
375 | fix0 = 0.0; |
376 | fiy0 = 0.0; |
377 | fiz0 = 0.0; |
378 | |
379 | /* Load parameters for i particles */ |
380 | iq0 = facel*charge[inr+0]; |
381 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
382 | |
383 | /* Start inner kernel loop */ |
384 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
385 | { |
386 | /* Get j neighbor index, and coordinate index */ |
387 | jnr = jjnr[jidx]; |
388 | j_coord_offset = DIM3*jnr; |
389 | |
390 | /* load j atom coordinates */ |
391 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
392 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
393 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
394 | |
395 | /* Calculate displacement vector */ |
396 | dx00 = ix0 - jx0; |
397 | dy00 = iy0 - jy0; |
398 | dz00 = iz0 - jz0; |
399 | |
400 | /* Calculate squared distance and things based on it */ |
401 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
402 | |
403 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
404 | |
405 | rinvsq00 = rinv00*rinv00; |
406 | |
407 | /* Load parameters for j particles */ |
408 | jq0 = charge[jnr+0]; |
409 | vdwjidx0 = 2*vdwtype[jnr+0]; |
410 | |
411 | /************************** |
412 | * CALCULATE INTERACTIONS * |
413 | **************************/ |
414 | |
415 | r00 = rsq00*rinv00; |
416 | |
417 | qq00 = iq0*jq0; |
418 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
419 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
420 | |
421 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
422 | rt = r00*vftabscale; |
423 | vfitab = rt; |
424 | vfeps = rt-vfitab; |
425 | vfitab = 2*4*vfitab; |
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 | /* CUBIC SPLINE TABLE DISPERSION */ |
437 | vfitab += 0; |
438 | F = vftab[vfitab+1]; |
439 | Geps = vfeps*vftab[vfitab+2]; |
440 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
441 | Fp = F+Geps+Heps2; |
442 | FF = Fp+Geps+2.0*Heps2; |
443 | fvdw6 = c6_00*FF; |
444 | |
445 | /* CUBIC SPLINE TABLE REPULSION */ |
446 | F = vftab[vfitab+5]; |
447 | Geps = vfeps*vftab[vfitab+6]; |
448 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
449 | Fp = F+Geps+Heps2; |
450 | FF = Fp+Geps+2.0*Heps2; |
451 | fvdw12 = c12_00*FF; |
452 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
453 | |
454 | fscal = felec+fvdw; |
455 | |
456 | /* Calculate temporary vectorial force */ |
457 | tx = fscal*dx00; |
458 | ty = fscal*dy00; |
459 | tz = fscal*dz00; |
460 | |
461 | /* Update vectorial force */ |
462 | fix0 += tx; |
463 | fiy0 += ty; |
464 | fiz0 += tz; |
465 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
466 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
467 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
468 | |
469 | /* Inner loop uses 59 flops */ |
470 | } |
471 | /* End of innermost loop */ |
472 | |
473 | tx = ty = tz = 0; |
474 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
475 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
476 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
477 | tx += fix0; |
478 | ty += fiy0; |
479 | tz += fiz0; |
480 | fshift[i_shift_offset+XX0] += tx; |
481 | fshift[i_shift_offset+YY1] += ty; |
482 | fshift[i_shift_offset+ZZ2] += tz; |
483 | |
484 | /* Increment number of inner iterations */ |
485 | inneriter += j_index_end - j_index_start; |
486 | |
487 | /* Outer loop uses 13 flops */ |
488 | } |
489 | |
490 | /* Increment number of outer iterations */ |
491 | outeriter += nri; |
492 | |
493 | /* Update outer/inner flops */ |
494 | |
495 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*59)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *59; |
496 | } |