File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_c.c |
Location: | line 313, column 5 |
Description: | Value stored to 'gid' 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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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_ElecEwSh_VdwLJSh_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwLJSh_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 ewitab; |
84 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
85 | real *ewtab; |
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 | nvdwtype = fr->ntype; |
101 | vdwparam = fr->nbfp; |
102 | vdwtype = mdatoms->typeA; |
103 | |
104 | sh_ewald = fr->ic->sh_ewald; |
105 | ewtab = fr->ic->tabq_coul_FDV0; |
106 | ewtabscale = fr->ic->tabq_scale; |
107 | ewtabhalfspace = 0.5/ewtabscale; |
108 | |
109 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
110 | rcutoff = fr->rcoulomb; |
111 | rcutoff2 = rcutoff*rcutoff; |
112 | |
113 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
114 | rvdw = fr->rvdw; |
115 | |
116 | outeriter = 0; |
117 | inneriter = 0; |
118 | |
119 | /* Start outer loop over neighborlists */ |
120 | for(iidx=0; iidx<nri; iidx++) |
121 | { |
122 | /* Load shift vector for this list */ |
123 | i_shift_offset = DIM3*shiftidx[iidx]; |
124 | shX = shiftvec[i_shift_offset+XX0]; |
125 | shY = shiftvec[i_shift_offset+YY1]; |
126 | shZ = shiftvec[i_shift_offset+ZZ2]; |
127 | |
128 | /* Load limits for loop over neighbors */ |
129 | j_index_start = jindex[iidx]; |
130 | j_index_end = jindex[iidx+1]; |
131 | |
132 | /* Get outer coordinate index */ |
133 | inr = iinr[iidx]; |
134 | i_coord_offset = DIM3*inr; |
135 | |
136 | /* Load i particle coords and add shift vector */ |
137 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
138 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
139 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
140 | |
141 | fix0 = 0.0; |
142 | fiy0 = 0.0; |
143 | fiz0 = 0.0; |
144 | |
145 | /* Load parameters for i particles */ |
146 | iq0 = facel*charge[inr+0]; |
147 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
148 | |
149 | /* Reset potential sums */ |
150 | velecsum = 0.0; |
151 | vvdwsum = 0.0; |
152 | |
153 | /* Start inner kernel loop */ |
154 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
155 | { |
156 | /* Get j neighbor index, and coordinate index */ |
157 | jnr = jjnr[jidx]; |
158 | j_coord_offset = DIM3*jnr; |
159 | |
160 | /* load j atom coordinates */ |
161 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
162 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
163 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
164 | |
165 | /* Calculate displacement vector */ |
166 | dx00 = ix0 - jx0; |
167 | dy00 = iy0 - jy0; |
168 | dz00 = iz0 - jz0; |
169 | |
170 | /* Calculate squared distance and things based on it */ |
171 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
172 | |
173 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
174 | |
175 | rinvsq00 = rinv00*rinv00; |
176 | |
177 | /* Load parameters for j particles */ |
178 | jq0 = charge[jnr+0]; |
179 | vdwjidx0 = 2*vdwtype[jnr+0]; |
180 | |
181 | /************************** |
182 | * CALCULATE INTERACTIONS * |
183 | **************************/ |
184 | |
185 | if (rsq00<rcutoff2) |
186 | { |
187 | |
188 | r00 = rsq00*rinv00; |
189 | |
190 | qq00 = iq0*jq0; |
191 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
192 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
193 | |
194 | /* EWALD ELECTROSTATICS */ |
195 | |
196 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
197 | ewrt = r00*ewtabscale; |
198 | ewitab = ewrt; |
199 | eweps = ewrt-ewitab; |
200 | ewitab = 4*ewitab; |
201 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
202 | velec = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
203 | felec = qq00*rinv00*(rinvsq00-felec); |
204 | |
205 | /* LENNARD-JONES DISPERSION/REPULSION */ |
206 | |
207 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
208 | vvdw6 = c6_00*rinvsix; |
209 | vvdw12 = c12_00*rinvsix*rinvsix; |
210 | vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
211 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
212 | |
213 | /* Update potential sums from outer loop */ |
214 | velecsum += velec; |
215 | vvdwsum += vvdw; |
216 | |
217 | fscal = felec+fvdw; |
218 | |
219 | /* Calculate temporary vectorial force */ |
220 | tx = fscal*dx00; |
221 | ty = fscal*dy00; |
222 | tz = fscal*dz00; |
223 | |
224 | /* Update vectorial force */ |
225 | fix0 += tx; |
226 | fiy0 += ty; |
227 | fiz0 += tz; |
228 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
229 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
230 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
231 | |
232 | } |
233 | |
234 | /* Inner loop uses 59 flops */ |
235 | } |
236 | /* End of innermost loop */ |
237 | |
238 | tx = ty = tz = 0; |
239 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
240 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
241 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
242 | tx += fix0; |
243 | ty += fiy0; |
244 | tz += fiz0; |
245 | fshift[i_shift_offset+XX0] += tx; |
246 | fshift[i_shift_offset+YY1] += ty; |
247 | fshift[i_shift_offset+ZZ2] += tz; |
248 | |
249 | ggid = gid[iidx]; |
250 | /* Update potential energies */ |
251 | kernel_data->energygrp_elec[ggid] += velecsum; |
252 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
253 | |
254 | /* Increment number of inner iterations */ |
255 | inneriter += j_index_end - j_index_start; |
256 | |
257 | /* Outer loop uses 15 flops */ |
258 | } |
259 | |
260 | /* Increment number of outer iterations */ |
261 | outeriter += nri; |
262 | |
263 | /* Update outer/inner flops */ |
264 | |
265 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*59)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *59; |
266 | } |
267 | /* |
268 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_c |
269 | * Electrostatics interaction: Ewald |
270 | * VdW interaction: LennardJones |
271 | * Geometry: Particle-Particle |
272 | * Calculate force/pot: Force |
273 | */ |
274 | void |
275 | nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_c |
276 | (t_nblist * gmx_restrict__restrict nlist, |
277 | rvec * gmx_restrict__restrict xx, |
278 | rvec * gmx_restrict__restrict ff, |
279 | t_forcerec * gmx_restrict__restrict fr, |
280 | t_mdatoms * gmx_restrict__restrict mdatoms, |
281 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
282 | t_nrnb * gmx_restrict__restrict nrnb) |
283 | { |
284 | int i_shift_offset,i_coord_offset,j_coord_offset; |
285 | int j_index_start,j_index_end; |
286 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
287 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
288 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
289 | real *shiftvec,*fshift,*x,*f; |
290 | int vdwioffset0; |
291 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
292 | int vdwjidx0; |
293 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
294 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
295 | real velec,felec,velecsum,facel,crf,krf,krf2; |
296 | real *charge; |
297 | int nvdwtype; |
298 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
299 | int *vdwtype; |
300 | real *vdwparam; |
301 | int ewitab; |
302 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
303 | real *ewtab; |
304 | |
305 | x = xx[0]; |
306 | f = ff[0]; |
307 | |
308 | nri = nlist->nri; |
309 | iinr = nlist->iinr; |
310 | jindex = nlist->jindex; |
311 | jjnr = nlist->jjnr; |
312 | shiftidx = nlist->shift; |
313 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
314 | shiftvec = fr->shift_vec[0]; |
315 | fshift = fr->fshift[0]; |
316 | facel = fr->epsfac; |
317 | charge = mdatoms->chargeA; |
318 | nvdwtype = fr->ntype; |
319 | vdwparam = fr->nbfp; |
320 | vdwtype = mdatoms->typeA; |
321 | |
322 | sh_ewald = fr->ic->sh_ewald; |
323 | ewtab = fr->ic->tabq_coul_F; |
324 | ewtabscale = fr->ic->tabq_scale; |
325 | ewtabhalfspace = 0.5/ewtabscale; |
326 | |
327 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
328 | rcutoff = fr->rcoulomb; |
329 | rcutoff2 = rcutoff*rcutoff; |
330 | |
331 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
332 | rvdw = fr->rvdw; |
333 | |
334 | outeriter = 0; |
335 | inneriter = 0; |
336 | |
337 | /* Start outer loop over neighborlists */ |
338 | for(iidx=0; iidx<nri; iidx++) |
339 | { |
340 | /* Load shift vector for this list */ |
341 | i_shift_offset = DIM3*shiftidx[iidx]; |
342 | shX = shiftvec[i_shift_offset+XX0]; |
343 | shY = shiftvec[i_shift_offset+YY1]; |
344 | shZ = shiftvec[i_shift_offset+ZZ2]; |
345 | |
346 | /* Load limits for loop over neighbors */ |
347 | j_index_start = jindex[iidx]; |
348 | j_index_end = jindex[iidx+1]; |
349 | |
350 | /* Get outer coordinate index */ |
351 | inr = iinr[iidx]; |
352 | i_coord_offset = DIM3*inr; |
353 | |
354 | /* Load i particle coords and add shift vector */ |
355 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
356 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
357 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
358 | |
359 | fix0 = 0.0; |
360 | fiy0 = 0.0; |
361 | fiz0 = 0.0; |
362 | |
363 | /* Load parameters for i particles */ |
364 | iq0 = facel*charge[inr+0]; |
365 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
366 | |
367 | /* Start inner kernel loop */ |
368 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
369 | { |
370 | /* Get j neighbor index, and coordinate index */ |
371 | jnr = jjnr[jidx]; |
372 | j_coord_offset = DIM3*jnr; |
373 | |
374 | /* load j atom coordinates */ |
375 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
376 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
377 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
378 | |
379 | /* Calculate displacement vector */ |
380 | dx00 = ix0 - jx0; |
381 | dy00 = iy0 - jy0; |
382 | dz00 = iz0 - jz0; |
383 | |
384 | /* Calculate squared distance and things based on it */ |
385 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
386 | |
387 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
388 | |
389 | rinvsq00 = rinv00*rinv00; |
390 | |
391 | /* Load parameters for j particles */ |
392 | jq0 = charge[jnr+0]; |
393 | vdwjidx0 = 2*vdwtype[jnr+0]; |
394 | |
395 | /************************** |
396 | * CALCULATE INTERACTIONS * |
397 | **************************/ |
398 | |
399 | if (rsq00<rcutoff2) |
400 | { |
401 | |
402 | r00 = rsq00*rinv00; |
403 | |
404 | qq00 = iq0*jq0; |
405 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
406 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
407 | |
408 | /* EWALD ELECTROSTATICS */ |
409 | |
410 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
411 | ewrt = r00*ewtabscale; |
412 | ewitab = ewrt; |
413 | eweps = ewrt-ewitab; |
414 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
415 | felec = qq00*rinv00*(rinvsq00-felec); |
416 | |
417 | /* LENNARD-JONES DISPERSION/REPULSION */ |
418 | |
419 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
420 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
421 | |
422 | fscal = felec+fvdw; |
423 | |
424 | /* Calculate temporary vectorial force */ |
425 | tx = fscal*dx00; |
426 | ty = fscal*dy00; |
427 | tz = fscal*dz00; |
428 | |
429 | /* Update vectorial force */ |
430 | fix0 += tx; |
431 | fiy0 += ty; |
432 | fiz0 += tz; |
433 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
434 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
435 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
436 | |
437 | } |
438 | |
439 | /* Inner loop uses 41 flops */ |
440 | } |
441 | /* End of innermost loop */ |
442 | |
443 | tx = ty = tz = 0; |
444 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
445 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
446 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
447 | tx += fix0; |
448 | ty += fiy0; |
449 | tz += fiz0; |
450 | fshift[i_shift_offset+XX0] += tx; |
451 | fshift[i_shift_offset+YY1] += ty; |
452 | fshift[i_shift_offset+ZZ2] += tz; |
453 | |
454 | /* Increment number of inner iterations */ |
455 | inneriter += j_index_end - j_index_start; |
456 | |
457 | /* Outer loop uses 13 flops */ |
458 | } |
459 | |
460 | /* Increment number of outer iterations */ |
461 | outeriter += nri; |
462 | |
463 | /* Update outer/inner flops */ |
464 | |
465 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*41)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *41; |
466 | } |