File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomP1P1_c.c |
Location: | line 267, 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, |
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8 | * |
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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_ElecRFCut_VdwNone_GeomP1P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: None |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwNone_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 | |
80 | x = xx[0]; |
81 | f = ff[0]; |
82 | |
83 | nri = nlist->nri; |
84 | iinr = nlist->iinr; |
85 | jindex = nlist->jindex; |
86 | jjnr = nlist->jjnr; |
87 | shiftidx = nlist->shift; |
88 | gid = nlist->gid; |
89 | shiftvec = fr->shift_vec[0]; |
90 | fshift = fr->fshift[0]; |
91 | facel = fr->epsfac; |
92 | charge = mdatoms->chargeA; |
93 | krf = fr->ic->k_rf; |
94 | krf2 = krf*2.0; |
95 | crf = fr->ic->c_rf; |
96 | |
97 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
98 | rcutoff = fr->rcoulomb; |
99 | rcutoff2 = rcutoff*rcutoff; |
100 | |
101 | outeriter = 0; |
102 | inneriter = 0; |
103 | |
104 | /* Start outer loop over neighborlists */ |
105 | for(iidx=0; iidx<nri; iidx++) |
106 | { |
107 | /* Load shift vector for this list */ |
108 | i_shift_offset = DIM3*shiftidx[iidx]; |
109 | shX = shiftvec[i_shift_offset+XX0]; |
110 | shY = shiftvec[i_shift_offset+YY1]; |
111 | shZ = shiftvec[i_shift_offset+ZZ2]; |
112 | |
113 | /* Load limits for loop over neighbors */ |
114 | j_index_start = jindex[iidx]; |
115 | j_index_end = jindex[iidx+1]; |
116 | |
117 | /* Get outer coordinate index */ |
118 | inr = iinr[iidx]; |
119 | i_coord_offset = DIM3*inr; |
120 | |
121 | /* Load i particle coords and add shift vector */ |
122 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
123 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
124 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
125 | |
126 | fix0 = 0.0; |
127 | fiy0 = 0.0; |
128 | fiz0 = 0.0; |
129 | |
130 | /* Load parameters for i particles */ |
131 | iq0 = facel*charge[inr+0]; |
132 | |
133 | /* Reset potential sums */ |
134 | velecsum = 0.0; |
135 | |
136 | /* Start inner kernel loop */ |
137 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
138 | { |
139 | /* Get j neighbor index, and coordinate index */ |
140 | jnr = jjnr[jidx]; |
141 | j_coord_offset = DIM3*jnr; |
142 | |
143 | /* load j atom coordinates */ |
144 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
145 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
146 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
147 | |
148 | /* Calculate displacement vector */ |
149 | dx00 = ix0 - jx0; |
150 | dy00 = iy0 - jy0; |
151 | dz00 = iz0 - jz0; |
152 | |
153 | /* Calculate squared distance and things based on it */ |
154 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
155 | |
156 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
157 | |
158 | rinvsq00 = rinv00*rinv00; |
159 | |
160 | /* Load parameters for j particles */ |
161 | jq0 = charge[jnr+0]; |
162 | |
163 | /************************** |
164 | * CALCULATE INTERACTIONS * |
165 | **************************/ |
166 | |
167 | if (rsq00<rcutoff2) |
168 | { |
169 | |
170 | qq00 = iq0*jq0; |
171 | |
172 | /* REACTION-FIELD ELECTROSTATICS */ |
173 | velec = qq00*(rinv00+krf*rsq00-crf); |
174 | felec = qq00*(rinv00*rinvsq00-krf2); |
175 | |
176 | /* Update potential sums from outer loop */ |
177 | velecsum += velec; |
178 | |
179 | fscal = felec; |
180 | |
181 | /* Calculate temporary vectorial force */ |
182 | tx = fscal*dx00; |
183 | ty = fscal*dy00; |
184 | tz = fscal*dz00; |
185 | |
186 | /* Update vectorial force */ |
187 | fix0 += tx; |
188 | fiy0 += ty; |
189 | fiz0 += tz; |
190 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
191 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
192 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
193 | |
194 | } |
195 | |
196 | /* Inner loop uses 32 flops */ |
197 | } |
198 | /* End of innermost loop */ |
199 | |
200 | tx = ty = tz = 0; |
201 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
202 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
203 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
204 | tx += fix0; |
205 | ty += fiy0; |
206 | tz += fiz0; |
207 | fshift[i_shift_offset+XX0] += tx; |
208 | fshift[i_shift_offset+YY1] += ty; |
209 | fshift[i_shift_offset+ZZ2] += tz; |
210 | |
211 | ggid = gid[iidx]; |
212 | /* Update potential energies */ |
213 | kernel_data->energygrp_elec[ggid] += velecsum; |
214 | |
215 | /* Increment number of inner iterations */ |
216 | inneriter += j_index_end - j_index_start; |
217 | |
218 | /* Outer loop uses 14 flops */ |
219 | } |
220 | |
221 | /* Increment number of outer iterations */ |
222 | outeriter += nri; |
223 | |
224 | /* Update outer/inner flops */ |
225 | |
226 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter *32; |
227 | } |
228 | /* |
229 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c |
230 | * Electrostatics interaction: ReactionField |
231 | * VdW interaction: None |
232 | * Geometry: Particle-Particle |
233 | * Calculate force/pot: Force |
234 | */ |
235 | void |
236 | nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c |
237 | (t_nblist * gmx_restrict__restrict nlist, |
238 | rvec * gmx_restrict__restrict xx, |
239 | rvec * gmx_restrict__restrict ff, |
240 | t_forcerec * gmx_restrict__restrict fr, |
241 | t_mdatoms * gmx_restrict__restrict mdatoms, |
242 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
243 | t_nrnb * gmx_restrict__restrict nrnb) |
244 | { |
245 | int i_shift_offset,i_coord_offset,j_coord_offset; |
246 | int j_index_start,j_index_end; |
247 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
248 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
249 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
250 | real *shiftvec,*fshift,*x,*f; |
251 | int vdwioffset0; |
252 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
253 | int vdwjidx0; |
254 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
255 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
256 | real velec,felec,velecsum,facel,crf,krf,krf2; |
257 | real *charge; |
258 | |
259 | x = xx[0]; |
260 | f = ff[0]; |
261 | |
262 | nri = nlist->nri; |
263 | iinr = nlist->iinr; |
264 | jindex = nlist->jindex; |
265 | jjnr = nlist->jjnr; |
266 | shiftidx = nlist->shift; |
267 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
268 | shiftvec = fr->shift_vec[0]; |
269 | fshift = fr->fshift[0]; |
270 | facel = fr->epsfac; |
271 | charge = mdatoms->chargeA; |
272 | krf = fr->ic->k_rf; |
273 | krf2 = krf*2.0; |
274 | crf = fr->ic->c_rf; |
275 | |
276 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
277 | rcutoff = fr->rcoulomb; |
278 | rcutoff2 = rcutoff*rcutoff; |
279 | |
280 | outeriter = 0; |
281 | inneriter = 0; |
282 | |
283 | /* Start outer loop over neighborlists */ |
284 | for(iidx=0; iidx<nri; iidx++) |
285 | { |
286 | /* Load shift vector for this list */ |
287 | i_shift_offset = DIM3*shiftidx[iidx]; |
288 | shX = shiftvec[i_shift_offset+XX0]; |
289 | shY = shiftvec[i_shift_offset+YY1]; |
290 | shZ = shiftvec[i_shift_offset+ZZ2]; |
291 | |
292 | /* Load limits for loop over neighbors */ |
293 | j_index_start = jindex[iidx]; |
294 | j_index_end = jindex[iidx+1]; |
295 | |
296 | /* Get outer coordinate index */ |
297 | inr = iinr[iidx]; |
298 | i_coord_offset = DIM3*inr; |
299 | |
300 | /* Load i particle coords and add shift vector */ |
301 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
302 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
303 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
304 | |
305 | fix0 = 0.0; |
306 | fiy0 = 0.0; |
307 | fiz0 = 0.0; |
308 | |
309 | /* Load parameters for i particles */ |
310 | iq0 = facel*charge[inr+0]; |
311 | |
312 | /* Start inner kernel loop */ |
313 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
314 | { |
315 | /* Get j neighbor index, and coordinate index */ |
316 | jnr = jjnr[jidx]; |
317 | j_coord_offset = DIM3*jnr; |
318 | |
319 | /* load j atom coordinates */ |
320 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
321 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
322 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
323 | |
324 | /* Calculate displacement vector */ |
325 | dx00 = ix0 - jx0; |
326 | dy00 = iy0 - jy0; |
327 | dz00 = iz0 - jz0; |
328 | |
329 | /* Calculate squared distance and things based on it */ |
330 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
331 | |
332 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
333 | |
334 | rinvsq00 = rinv00*rinv00; |
335 | |
336 | /* Load parameters for j particles */ |
337 | jq0 = charge[jnr+0]; |
338 | |
339 | /************************** |
340 | * CALCULATE INTERACTIONS * |
341 | **************************/ |
342 | |
343 | if (rsq00<rcutoff2) |
344 | { |
345 | |
346 | qq00 = iq0*jq0; |
347 | |
348 | /* REACTION-FIELD ELECTROSTATICS */ |
349 | felec = qq00*(rinv00*rinvsq00-krf2); |
350 | |
351 | fscal = felec; |
352 | |
353 | /* Calculate temporary vectorial force */ |
354 | tx = fscal*dx00; |
355 | ty = fscal*dy00; |
356 | tz = fscal*dz00; |
357 | |
358 | /* Update vectorial force */ |
359 | fix0 += tx; |
360 | fiy0 += ty; |
361 | fiz0 += tz; |
362 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
363 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
364 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
365 | |
366 | } |
367 | |
368 | /* Inner loop uses 27 flops */ |
369 | } |
370 | /* End of innermost loop */ |
371 | |
372 | tx = ty = tz = 0; |
373 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
374 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
375 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
376 | tx += fix0; |
377 | ty += fiy0; |
378 | tz += fiz0; |
379 | fshift[i_shift_offset+XX0] += tx; |
380 | fshift[i_shift_offset+YY1] += ty; |
381 | fshift[i_shift_offset+ZZ2] += tz; |
382 | |
383 | /* Increment number of inner iterations */ |
384 | inneriter += j_index_end - j_index_start; |
385 | |
386 | /* Outer loop uses 13 flops */ |
387 | } |
388 | |
389 | /* Increment number of outer iterations */ |
390 | outeriter += nri; |
391 | |
392 | /* Update outer/inner flops */ |
393 | |
394 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter *27; |
395 | } |