File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomP1P1_c.c |
Location: | line 306, 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 |
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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 |
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_ElecCSTab_VdwBham_GeomP1P1_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwBham_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 | |
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 | vftab = kernel_data->table_elec->data; |
105 | vftabscale = kernel_data->table_elec->scale; |
106 | |
107 | outeriter = 0; |
108 | inneriter = 0; |
109 | |
110 | /* Start outer loop over neighborlists */ |
111 | for(iidx=0; iidx<nri; iidx++) |
112 | { |
113 | /* Load shift vector for this list */ |
114 | i_shift_offset = DIM3*shiftidx[iidx]; |
115 | shX = shiftvec[i_shift_offset+XX0]; |
116 | shY = shiftvec[i_shift_offset+YY1]; |
117 | shZ = shiftvec[i_shift_offset+ZZ2]; |
118 | |
119 | /* Load limits for loop over neighbors */ |
120 | j_index_start = jindex[iidx]; |
121 | j_index_end = jindex[iidx+1]; |
122 | |
123 | /* Get outer coordinate index */ |
124 | inr = iinr[iidx]; |
125 | i_coord_offset = DIM3*inr; |
126 | |
127 | /* Load i particle coords and add shift vector */ |
128 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
129 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
130 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
131 | |
132 | fix0 = 0.0; |
133 | fiy0 = 0.0; |
134 | fiz0 = 0.0; |
135 | |
136 | /* Load parameters for i particles */ |
137 | iq0 = facel*charge[inr+0]; |
138 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
139 | |
140 | /* Reset potential sums */ |
141 | velecsum = 0.0; |
142 | vvdwsum = 0.0; |
143 | |
144 | /* Start inner kernel loop */ |
145 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
146 | { |
147 | /* Get j neighbor index, and coordinate index */ |
148 | jnr = jjnr[jidx]; |
149 | j_coord_offset = DIM3*jnr; |
150 | |
151 | /* load j atom coordinates */ |
152 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
153 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
154 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
155 | |
156 | /* Calculate displacement vector */ |
157 | dx00 = ix0 - jx0; |
158 | dy00 = iy0 - jy0; |
159 | dz00 = iz0 - jz0; |
160 | |
161 | /* Calculate squared distance and things based on it */ |
162 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
163 | |
164 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
165 | |
166 | rinvsq00 = rinv00*rinv00; |
167 | |
168 | /* Load parameters for j particles */ |
169 | jq0 = charge[jnr+0]; |
170 | vdwjidx0 = 3*vdwtype[jnr+0]; |
171 | |
172 | /************************** |
173 | * CALCULATE INTERACTIONS * |
174 | **************************/ |
175 | |
176 | r00 = rsq00*rinv00; |
177 | |
178 | qq00 = iq0*jq0; |
179 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
180 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
181 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
182 | |
183 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
184 | rt = r00*vftabscale; |
185 | vfitab = rt; |
186 | vfeps = rt-vfitab; |
187 | vfitab = 1*4*vfitab; |
188 | |
189 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
190 | Y = vftab[vfitab]; |
191 | F = vftab[vfitab+1]; |
192 | Geps = vfeps*vftab[vfitab+2]; |
193 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
194 | Fp = F+Geps+Heps2; |
195 | VV = Y+vfeps*Fp; |
196 | velec = qq00*VV; |
197 | FF = Fp+Geps+2.0*Heps2; |
198 | felec = -qq00*FF*vftabscale*rinv00; |
199 | |
200 | /* BUCKINGHAM DISPERSION/REPULSION */ |
201 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
202 | vvdw6 = c6_00*rinvsix; |
203 | br = cexp2_00*r00; |
204 | vvdwexp = cexp1_00*exp(-br); |
205 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
206 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
207 | |
208 | /* Update potential sums from outer loop */ |
209 | velecsum += velec; |
210 | vvdwsum += vvdw; |
211 | |
212 | fscal = felec+fvdw; |
213 | |
214 | /* Calculate temporary vectorial force */ |
215 | tx = fscal*dx00; |
216 | ty = fscal*dy00; |
217 | tz = fscal*dz00; |
218 | |
219 | /* Update vectorial force */ |
220 | fix0 += tx; |
221 | fiy0 += ty; |
222 | fiz0 += tz; |
223 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
224 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
225 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
226 | |
227 | /* Inner loop uses 81 flops */ |
228 | } |
229 | /* End of innermost loop */ |
230 | |
231 | tx = ty = tz = 0; |
232 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
233 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
234 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
235 | tx += fix0; |
236 | ty += fiy0; |
237 | tz += fiz0; |
238 | fshift[i_shift_offset+XX0] += tx; |
239 | fshift[i_shift_offset+YY1] += ty; |
240 | fshift[i_shift_offset+ZZ2] += tz; |
241 | |
242 | ggid = gid[iidx]; |
243 | /* Update potential energies */ |
244 | kernel_data->energygrp_elec[ggid] += velecsum; |
245 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
246 | |
247 | /* Increment number of inner iterations */ |
248 | inneriter += j_index_end - j_index_start; |
249 | |
250 | /* Outer loop uses 15 flops */ |
251 | } |
252 | |
253 | /* Increment number of outer iterations */ |
254 | outeriter += nri; |
255 | |
256 | /* Update outer/inner flops */ |
257 | |
258 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *81; |
259 | } |
260 | /* |
261 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwBham_GeomP1P1_F_c |
262 | * Electrostatics interaction: CubicSplineTable |
263 | * VdW interaction: Buckingham |
264 | * Geometry: Particle-Particle |
265 | * Calculate force/pot: Force |
266 | */ |
267 | void |
268 | nb_kernel_ElecCSTab_VdwBham_GeomP1P1_F_c |
269 | (t_nblist * gmx_restrict__restrict nlist, |
270 | rvec * gmx_restrict__restrict xx, |
271 | rvec * gmx_restrict__restrict ff, |
272 | t_forcerec * gmx_restrict__restrict fr, |
273 | t_mdatoms * gmx_restrict__restrict mdatoms, |
274 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
275 | t_nrnb * gmx_restrict__restrict nrnb) |
276 | { |
277 | int i_shift_offset,i_coord_offset,j_coord_offset; |
278 | int j_index_start,j_index_end; |
279 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
280 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
281 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
282 | real *shiftvec,*fshift,*x,*f; |
283 | int vdwioffset0; |
284 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
285 | int vdwjidx0; |
286 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
287 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
288 | real velec,felec,velecsum,facel,crf,krf,krf2; |
289 | real *charge; |
290 | int nvdwtype; |
291 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
292 | int *vdwtype; |
293 | real *vdwparam; |
294 | int vfitab; |
295 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
296 | real *vftab; |
297 | |
298 | x = xx[0]; |
299 | f = ff[0]; |
300 | |
301 | nri = nlist->nri; |
302 | iinr = nlist->iinr; |
303 | jindex = nlist->jindex; |
304 | jjnr = nlist->jjnr; |
305 | shiftidx = nlist->shift; |
306 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
307 | shiftvec = fr->shift_vec[0]; |
308 | fshift = fr->fshift[0]; |
309 | facel = fr->epsfac; |
310 | charge = mdatoms->chargeA; |
311 | nvdwtype = fr->ntype; |
312 | vdwparam = fr->nbfp; |
313 | vdwtype = mdatoms->typeA; |
314 | |
315 | vftab = kernel_data->table_elec->data; |
316 | vftabscale = kernel_data->table_elec->scale; |
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 | r00 = rsq00*rinv00; |
384 | |
385 | qq00 = iq0*jq0; |
386 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
387 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
388 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
389 | |
390 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
391 | rt = r00*vftabscale; |
392 | vfitab = rt; |
393 | vfeps = rt-vfitab; |
394 | vfitab = 1*4*vfitab; |
395 | |
396 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
397 | F = vftab[vfitab+1]; |
398 | Geps = vfeps*vftab[vfitab+2]; |
399 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
400 | Fp = F+Geps+Heps2; |
401 | FF = Fp+Geps+2.0*Heps2; |
402 | felec = -qq00*FF*vftabscale*rinv00; |
403 | |
404 | /* BUCKINGHAM DISPERSION/REPULSION */ |
405 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
406 | vvdw6 = c6_00*rinvsix; |
407 | br = cexp2_00*r00; |
408 | vvdwexp = cexp1_00*exp(-br); |
409 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
410 | |
411 | fscal = felec+fvdw; |
412 | |
413 | /* Calculate temporary vectorial force */ |
414 | tx = fscal*dx00; |
415 | ty = fscal*dy00; |
416 | tz = fscal*dz00; |
417 | |
418 | /* Update vectorial force */ |
419 | fix0 += tx; |
420 | fiy0 += ty; |
421 | fiz0 += tz; |
422 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
423 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
424 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
425 | |
426 | /* Inner loop uses 74 flops */ |
427 | } |
428 | /* End of innermost loop */ |
429 | |
430 | tx = ty = tz = 0; |
431 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
432 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
433 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
434 | tx += fix0; |
435 | ty += fiy0; |
436 | tz += fiz0; |
437 | fshift[i_shift_offset+XX0] += tx; |
438 | fshift[i_shift_offset+YY1] += ty; |
439 | fshift[i_shift_offset+ZZ2] += tz; |
440 | |
441 | /* Increment number of inner iterations */ |
442 | inneriter += j_index_end - j_index_start; |
443 | |
444 | /* Outer loop uses 13 flops */ |
445 | } |
446 | |
447 | /* Increment number of outer iterations */ |
448 | outeriter += nri; |
449 | |
450 | /* Update outer/inner flops */ |
451 | |
452 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*74)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *74; |
453 | } |