File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_c.c |
Location: | line 299, 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 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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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 |
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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_VdwBhamSh_GeomP1P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwBhamSh_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 | |
84 | x = xx[0]; |
85 | f = ff[0]; |
86 | |
87 | nri = nlist->nri; |
88 | iinr = nlist->iinr; |
89 | jindex = nlist->jindex; |
90 | jjnr = nlist->jjnr; |
91 | shiftidx = nlist->shift; |
92 | gid = nlist->gid; |
93 | shiftvec = fr->shift_vec[0]; |
94 | fshift = fr->fshift[0]; |
95 | facel = fr->epsfac; |
96 | charge = mdatoms->chargeA; |
97 | krf = fr->ic->k_rf; |
98 | krf2 = krf*2.0; |
99 | crf = fr->ic->c_rf; |
100 | nvdwtype = fr->ntype; |
101 | vdwparam = fr->nbfp; |
102 | vdwtype = mdatoms->typeA; |
103 | |
104 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
105 | rcutoff = fr->rcoulomb; |
106 | rcutoff2 = rcutoff*rcutoff; |
107 | |
108 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
109 | rvdw = fr->rvdw; |
110 | |
111 | outeriter = 0; |
112 | inneriter = 0; |
113 | |
114 | /* Start outer loop over neighborlists */ |
115 | for(iidx=0; iidx<nri; iidx++) |
116 | { |
117 | /* Load shift vector for this list */ |
118 | i_shift_offset = DIM3*shiftidx[iidx]; |
119 | shX = shiftvec[i_shift_offset+XX0]; |
120 | shY = shiftvec[i_shift_offset+YY1]; |
121 | shZ = shiftvec[i_shift_offset+ZZ2]; |
122 | |
123 | /* Load limits for loop over neighbors */ |
124 | j_index_start = jindex[iidx]; |
125 | j_index_end = jindex[iidx+1]; |
126 | |
127 | /* Get outer coordinate index */ |
128 | inr = iinr[iidx]; |
129 | i_coord_offset = DIM3*inr; |
130 | |
131 | /* Load i particle coords and add shift vector */ |
132 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
133 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
134 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
135 | |
136 | fix0 = 0.0; |
137 | fiy0 = 0.0; |
138 | fiz0 = 0.0; |
139 | |
140 | /* Load parameters for i particles */ |
141 | iq0 = facel*charge[inr+0]; |
142 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
143 | |
144 | /* Reset potential sums */ |
145 | velecsum = 0.0; |
146 | vvdwsum = 0.0; |
147 | |
148 | /* Start inner kernel loop */ |
149 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
150 | { |
151 | /* Get j neighbor index, and coordinate index */ |
152 | jnr = jjnr[jidx]; |
153 | j_coord_offset = DIM3*jnr; |
154 | |
155 | /* load j atom coordinates */ |
156 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
157 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
158 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
159 | |
160 | /* Calculate displacement vector */ |
161 | dx00 = ix0 - jx0; |
162 | dy00 = iy0 - jy0; |
163 | dz00 = iz0 - jz0; |
164 | |
165 | /* Calculate squared distance and things based on it */ |
166 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
167 | |
168 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
169 | |
170 | rinvsq00 = rinv00*rinv00; |
171 | |
172 | /* Load parameters for j particles */ |
173 | jq0 = charge[jnr+0]; |
174 | vdwjidx0 = 3*vdwtype[jnr+0]; |
175 | |
176 | /************************** |
177 | * CALCULATE INTERACTIONS * |
178 | **************************/ |
179 | |
180 | if (rsq00<rcutoff2) |
181 | { |
182 | |
183 | r00 = rsq00*rinv00; |
184 | |
185 | qq00 = iq0*jq0; |
186 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
187 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
188 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
189 | |
190 | /* REACTION-FIELD ELECTROSTATICS */ |
191 | velec = qq00*(rinv00+krf*rsq00-crf); |
192 | felec = qq00*(rinv00*rinvsq00-krf2); |
193 | |
194 | /* BUCKINGHAM DISPERSION/REPULSION */ |
195 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
196 | vvdw6 = c6_00*rinvsix; |
197 | br = cexp2_00*r00; |
198 | vvdwexp = cexp1_00*exp(-br); |
199 | vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
200 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
201 | |
202 | /* Update potential sums from outer loop */ |
203 | velecsum += velec; |
204 | vvdwsum += vvdw; |
205 | |
206 | fscal = felec+fvdw; |
207 | |
208 | /* Calculate temporary vectorial force */ |
209 | tx = fscal*dx00; |
210 | ty = fscal*dy00; |
211 | tz = fscal*dz00; |
212 | |
213 | /* Update vectorial force */ |
214 | fix0 += tx; |
215 | fiy0 += ty; |
216 | fiz0 += tz; |
217 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
218 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
219 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
220 | |
221 | } |
222 | |
223 | /* Inner loop uses 102 flops */ |
224 | } |
225 | /* End of innermost loop */ |
226 | |
227 | tx = ty = tz = 0; |
228 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
229 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
230 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
231 | tx += fix0; |
232 | ty += fiy0; |
233 | tz += fiz0; |
234 | fshift[i_shift_offset+XX0] += tx; |
235 | fshift[i_shift_offset+YY1] += ty; |
236 | fshift[i_shift_offset+ZZ2] += tz; |
237 | |
238 | ggid = gid[iidx]; |
239 | /* Update potential energies */ |
240 | kernel_data->energygrp_elec[ggid] += velecsum; |
241 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
242 | |
243 | /* Increment number of inner iterations */ |
244 | inneriter += j_index_end - j_index_start; |
245 | |
246 | /* Outer loop uses 15 flops */ |
247 | } |
248 | |
249 | /* Increment number of outer iterations */ |
250 | outeriter += nri; |
251 | |
252 | /* Update outer/inner flops */ |
253 | |
254 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*102)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *102; |
255 | } |
256 | /* |
257 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c |
258 | * Electrostatics interaction: ReactionField |
259 | * VdW interaction: Buckingham |
260 | * Geometry: Particle-Particle |
261 | * Calculate force/pot: Force |
262 | */ |
263 | void |
264 | nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c |
265 | (t_nblist * gmx_restrict__restrict nlist, |
266 | rvec * gmx_restrict__restrict xx, |
267 | rvec * gmx_restrict__restrict ff, |
268 | t_forcerec * gmx_restrict__restrict fr, |
269 | t_mdatoms * gmx_restrict__restrict mdatoms, |
270 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
271 | t_nrnb * gmx_restrict__restrict nrnb) |
272 | { |
273 | int i_shift_offset,i_coord_offset,j_coord_offset; |
274 | int j_index_start,j_index_end; |
275 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
276 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
277 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
278 | real *shiftvec,*fshift,*x,*f; |
279 | int vdwioffset0; |
280 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
281 | int vdwjidx0; |
282 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
283 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
284 | real velec,felec,velecsum,facel,crf,krf,krf2; |
285 | real *charge; |
286 | int nvdwtype; |
287 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
288 | int *vdwtype; |
289 | real *vdwparam; |
290 | |
291 | x = xx[0]; |
292 | f = ff[0]; |
293 | |
294 | nri = nlist->nri; |
295 | iinr = nlist->iinr; |
296 | jindex = nlist->jindex; |
297 | jjnr = nlist->jjnr; |
298 | shiftidx = nlist->shift; |
299 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
300 | shiftvec = fr->shift_vec[0]; |
301 | fshift = fr->fshift[0]; |
302 | facel = fr->epsfac; |
303 | charge = mdatoms->chargeA; |
304 | krf = fr->ic->k_rf; |
305 | krf2 = krf*2.0; |
306 | crf = fr->ic->c_rf; |
307 | nvdwtype = fr->ntype; |
308 | vdwparam = fr->nbfp; |
309 | vdwtype = mdatoms->typeA; |
310 | |
311 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
312 | rcutoff = fr->rcoulomb; |
313 | rcutoff2 = rcutoff*rcutoff; |
314 | |
315 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
316 | rvdw = fr->rvdw; |
317 | |
318 | outeriter = 0; |
319 | inneriter = 0; |
320 | |
321 | /* Start outer loop over neighborlists */ |
322 | for(iidx=0; iidx<nri; iidx++) |
323 | { |
324 | /* Load shift vector for this list */ |
325 | i_shift_offset = DIM3*shiftidx[iidx]; |
326 | shX = shiftvec[i_shift_offset+XX0]; |
327 | shY = shiftvec[i_shift_offset+YY1]; |
328 | shZ = shiftvec[i_shift_offset+ZZ2]; |
329 | |
330 | /* Load limits for loop over neighbors */ |
331 | j_index_start = jindex[iidx]; |
332 | j_index_end = jindex[iidx+1]; |
333 | |
334 | /* Get outer coordinate index */ |
335 | inr = iinr[iidx]; |
336 | i_coord_offset = DIM3*inr; |
337 | |
338 | /* Load i particle coords and add shift vector */ |
339 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
340 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
341 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
342 | |
343 | fix0 = 0.0; |
344 | fiy0 = 0.0; |
345 | fiz0 = 0.0; |
346 | |
347 | /* Load parameters for i particles */ |
348 | iq0 = facel*charge[inr+0]; |
349 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
350 | |
351 | /* Start inner kernel loop */ |
352 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
353 | { |
354 | /* Get j neighbor index, and coordinate index */ |
355 | jnr = jjnr[jidx]; |
356 | j_coord_offset = DIM3*jnr; |
357 | |
358 | /* load j atom coordinates */ |
359 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
360 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
361 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
362 | |
363 | /* Calculate displacement vector */ |
364 | dx00 = ix0 - jx0; |
365 | dy00 = iy0 - jy0; |
366 | dz00 = iz0 - jz0; |
367 | |
368 | /* Calculate squared distance and things based on it */ |
369 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
370 | |
371 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
372 | |
373 | rinvsq00 = rinv00*rinv00; |
374 | |
375 | /* Load parameters for j particles */ |
376 | jq0 = charge[jnr+0]; |
377 | vdwjidx0 = 3*vdwtype[jnr+0]; |
378 | |
379 | /************************** |
380 | * CALCULATE INTERACTIONS * |
381 | **************************/ |
382 | |
383 | if (rsq00<rcutoff2) |
384 | { |
385 | |
386 | r00 = rsq00*rinv00; |
387 | |
388 | qq00 = iq0*jq0; |
389 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
390 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
391 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
392 | |
393 | /* REACTION-FIELD ELECTROSTATICS */ |
394 | felec = qq00*(rinv00*rinvsq00-krf2); |
395 | |
396 | /* BUCKINGHAM DISPERSION/REPULSION */ |
397 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
398 | vvdw6 = c6_00*rinvsix; |
399 | br = cexp2_00*r00; |
400 | vvdwexp = cexp1_00*exp(-br); |
401 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
402 | |
403 | fscal = felec+fvdw; |
404 | |
405 | /* Calculate temporary vectorial force */ |
406 | tx = fscal*dx00; |
407 | ty = fscal*dy00; |
408 | tz = fscal*dz00; |
409 | |
410 | /* Update vectorial force */ |
411 | fix0 += tx; |
412 | fiy0 += ty; |
413 | fiz0 += tz; |
414 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
415 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
416 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
417 | |
418 | } |
419 | |
420 | /* Inner loop uses 63 flops */ |
421 | } |
422 | /* End of innermost loop */ |
423 | |
424 | tx = ty = tz = 0; |
425 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
426 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
427 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
428 | tx += fix0; |
429 | ty += fiy0; |
430 | tz += fiz0; |
431 | fshift[i_shift_offset+XX0] += tx; |
432 | fshift[i_shift_offset+YY1] += ty; |
433 | fshift[i_shift_offset+ZZ2] += tz; |
434 | |
435 | /* Increment number of inner iterations */ |
436 | inneriter += j_index_end - j_index_start; |
437 | |
438 | /* Outer loop uses 13 flops */ |
439 | } |
440 | |
441 | /* Increment number of outer iterations */ |
442 | outeriter += nri; |
443 | |
444 | /* Update outer/inner flops */ |
445 | |
446 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *63; |
447 | } |