File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwNone_GeomP1P1_c.c |
Location: | line 308, 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 |
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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_ElecEwSw_VdwNone_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: None |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSw_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 | int ewitab; |
80 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
81 | real *ewtab; |
82 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
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 | |
98 | sh_ewald = fr->ic->sh_ewald; |
99 | ewtab = fr->ic->tabq_coul_FDV0; |
100 | ewtabscale = fr->ic->tabq_scale; |
101 | ewtabhalfspace = 0.5/ewtabscale; |
102 | |
103 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
104 | rcutoff = fr->rcoulomb; |
105 | rcutoff2 = rcutoff*rcutoff; |
106 | |
107 | rswitch = fr->rcoulomb_switch; |
108 | /* Setup switch parameters */ |
109 | d = rcutoff-rswitch; |
110 | swV3 = -10.0/(d*d*d); |
111 | swV4 = 15.0/(d*d*d*d); |
112 | swV5 = -6.0/(d*d*d*d*d); |
113 | swF2 = -30.0/(d*d*d); |
114 | swF3 = 60.0/(d*d*d*d); |
115 | swF4 = -30.0/(d*d*d*d*d); |
116 | |
117 | outeriter = 0; |
118 | inneriter = 0; |
119 | |
120 | /* Start outer loop over neighborlists */ |
121 | for(iidx=0; iidx<nri; iidx++) |
122 | { |
123 | /* Load shift vector for this list */ |
124 | i_shift_offset = DIM3*shiftidx[iidx]; |
125 | shX = shiftvec[i_shift_offset+XX0]; |
126 | shY = shiftvec[i_shift_offset+YY1]; |
127 | shZ = shiftvec[i_shift_offset+ZZ2]; |
128 | |
129 | /* Load limits for loop over neighbors */ |
130 | j_index_start = jindex[iidx]; |
131 | j_index_end = jindex[iidx+1]; |
132 | |
133 | /* Get outer coordinate index */ |
134 | inr = iinr[iidx]; |
135 | i_coord_offset = DIM3*inr; |
136 | |
137 | /* Load i particle coords and add shift vector */ |
138 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
139 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
140 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
141 | |
142 | fix0 = 0.0; |
143 | fiy0 = 0.0; |
144 | fiz0 = 0.0; |
145 | |
146 | /* Load parameters for i particles */ |
147 | iq0 = facel*charge[inr+0]; |
148 | |
149 | /* Reset potential sums */ |
150 | velecsum = 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 | |
179 | /************************** |
180 | * CALCULATE INTERACTIONS * |
181 | **************************/ |
182 | |
183 | if (rsq00<rcutoff2) |
184 | { |
185 | |
186 | r00 = rsq00*rinv00; |
187 | |
188 | qq00 = iq0*jq0; |
189 | |
190 | /* EWALD ELECTROSTATICS */ |
191 | |
192 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
193 | ewrt = r00*ewtabscale; |
194 | ewitab = ewrt; |
195 | eweps = ewrt-ewitab; |
196 | ewitab = 4*ewitab; |
197 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
198 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
199 | felec = qq00*rinv00*(rinvsq00-felec); |
200 | |
201 | d = r00-rswitch; |
202 | d = (d>0.0) ? d : 0.0; |
203 | d2 = d*d; |
204 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
205 | |
206 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
207 | |
208 | /* Evaluate switch function */ |
209 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
210 | felec = felec*sw - rinv00*velec*dsw; |
211 | velec *= sw; |
212 | |
213 | /* Update potential sums from outer loop */ |
214 | velecsum += velec; |
215 | |
216 | fscal = felec; |
217 | |
218 | /* Calculate temporary vectorial force */ |
219 | tx = fscal*dx00; |
220 | ty = fscal*dy00; |
221 | tz = fscal*dz00; |
222 | |
223 | /* Update vectorial force */ |
224 | fix0 += tx; |
225 | fiy0 += ty; |
226 | fiz0 += tz; |
227 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
228 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
229 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
230 | |
231 | } |
232 | |
233 | /* Inner loop uses 59 flops */ |
234 | } |
235 | /* End of innermost loop */ |
236 | |
237 | tx = ty = tz = 0; |
238 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
239 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
240 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
241 | tx += fix0; |
242 | ty += fiy0; |
243 | tz += fiz0; |
244 | fshift[i_shift_offset+XX0] += tx; |
245 | fshift[i_shift_offset+YY1] += ty; |
246 | fshift[i_shift_offset+ZZ2] += tz; |
247 | |
248 | ggid = gid[iidx]; |
249 | /* Update potential energies */ |
250 | kernel_data->energygrp_elec[ggid] += velecsum; |
251 | |
252 | /* Increment number of inner iterations */ |
253 | inneriter += j_index_end - j_index_start; |
254 | |
255 | /* Outer loop uses 14 flops */ |
256 | } |
257 | |
258 | /* Increment number of outer iterations */ |
259 | outeriter += nri; |
260 | |
261 | /* Update outer/inner flops */ |
262 | |
263 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*59)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter *59; |
264 | } |
265 | /* |
266 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_c |
267 | * Electrostatics interaction: Ewald |
268 | * VdW interaction: None |
269 | * Geometry: Particle-Particle |
270 | * Calculate force/pot: Force |
271 | */ |
272 | void |
273 | nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_c |
274 | (t_nblist * gmx_restrict__restrict nlist, |
275 | rvec * gmx_restrict__restrict xx, |
276 | rvec * gmx_restrict__restrict ff, |
277 | t_forcerec * gmx_restrict__restrict fr, |
278 | t_mdatoms * gmx_restrict__restrict mdatoms, |
279 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
280 | t_nrnb * gmx_restrict__restrict nrnb) |
281 | { |
282 | int i_shift_offset,i_coord_offset,j_coord_offset; |
283 | int j_index_start,j_index_end; |
284 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
285 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
286 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
287 | real *shiftvec,*fshift,*x,*f; |
288 | int vdwioffset0; |
289 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
290 | int vdwjidx0; |
291 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
292 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
293 | real velec,felec,velecsum,facel,crf,krf,krf2; |
294 | real *charge; |
295 | int ewitab; |
296 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
297 | real *ewtab; |
298 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
299 | |
300 | x = xx[0]; |
301 | f = ff[0]; |
302 | |
303 | nri = nlist->nri; |
304 | iinr = nlist->iinr; |
305 | jindex = nlist->jindex; |
306 | jjnr = nlist->jjnr; |
307 | shiftidx = nlist->shift; |
308 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
309 | shiftvec = fr->shift_vec[0]; |
310 | fshift = fr->fshift[0]; |
311 | facel = fr->epsfac; |
312 | charge = mdatoms->chargeA; |
313 | |
314 | sh_ewald = fr->ic->sh_ewald; |
315 | ewtab = fr->ic->tabq_coul_FDV0; |
316 | ewtabscale = fr->ic->tabq_scale; |
317 | ewtabhalfspace = 0.5/ewtabscale; |
318 | |
319 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
320 | rcutoff = fr->rcoulomb; |
321 | rcutoff2 = rcutoff*rcutoff; |
322 | |
323 | rswitch = fr->rcoulomb_switch; |
324 | /* Setup switch parameters */ |
325 | d = rcutoff-rswitch; |
326 | swV3 = -10.0/(d*d*d); |
327 | swV4 = 15.0/(d*d*d*d); |
328 | swV5 = -6.0/(d*d*d*d*d); |
329 | swF2 = -30.0/(d*d*d); |
330 | swF3 = 60.0/(d*d*d*d); |
331 | swF4 = -30.0/(d*d*d*d*d); |
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 | |
365 | /* Start inner kernel loop */ |
366 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
367 | { |
368 | /* Get j neighbor index, and coordinate index */ |
369 | jnr = jjnr[jidx]; |
370 | j_coord_offset = DIM3*jnr; |
371 | |
372 | /* load j atom coordinates */ |
373 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
374 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
375 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
376 | |
377 | /* Calculate displacement vector */ |
378 | dx00 = ix0 - jx0; |
379 | dy00 = iy0 - jy0; |
380 | dz00 = iz0 - jz0; |
381 | |
382 | /* Calculate squared distance and things based on it */ |
383 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
384 | |
385 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
386 | |
387 | rinvsq00 = rinv00*rinv00; |
388 | |
389 | /* Load parameters for j particles */ |
390 | jq0 = charge[jnr+0]; |
391 | |
392 | /************************** |
393 | * CALCULATE INTERACTIONS * |
394 | **************************/ |
395 | |
396 | if (rsq00<rcutoff2) |
397 | { |
398 | |
399 | r00 = rsq00*rinv00; |
400 | |
401 | qq00 = iq0*jq0; |
402 | |
403 | /* EWALD ELECTROSTATICS */ |
404 | |
405 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
406 | ewrt = r00*ewtabscale; |
407 | ewitab = ewrt; |
408 | eweps = ewrt-ewitab; |
409 | ewitab = 4*ewitab; |
410 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
411 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
412 | felec = qq00*rinv00*(rinvsq00-felec); |
413 | |
414 | d = r00-rswitch; |
415 | d = (d>0.0) ? d : 0.0; |
416 | d2 = d*d; |
417 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
418 | |
419 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
420 | |
421 | /* Evaluate switch function */ |
422 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
423 | felec = felec*sw - rinv00*velec*dsw; |
424 | |
425 | fscal = felec; |
426 | |
427 | /* Calculate temporary vectorial force */ |
428 | tx = fscal*dx00; |
429 | ty = fscal*dy00; |
430 | tz = fscal*dz00; |
431 | |
432 | /* Update vectorial force */ |
433 | fix0 += tx; |
434 | fiy0 += ty; |
435 | fiz0 += tz; |
436 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
437 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
438 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
439 | |
440 | } |
441 | |
442 | /* Inner loop uses 57 flops */ |
443 | } |
444 | /* End of innermost loop */ |
445 | |
446 | tx = ty = tz = 0; |
447 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
448 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
449 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
450 | tx += fix0; |
451 | ty += fiy0; |
452 | tz += fiz0; |
453 | fshift[i_shift_offset+XX0] += tx; |
454 | fshift[i_shift_offset+YY1] += ty; |
455 | fshift[i_shift_offset+ZZ2] += tz; |
456 | |
457 | /* Increment number of inner iterations */ |
458 | inneriter += j_index_end - j_index_start; |
459 | |
460 | /* Outer loop uses 13 flops */ |
461 | } |
462 | |
463 | /* Increment number of outer iterations */ |
464 | outeriter += nri; |
465 | |
466 | /* Update outer/inner flops */ |
467 | |
468 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*57)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter *57; |
469 | } |